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CHEBI:71529 - 16α-hydroxygypsogenic acid

ChEBI IDCHEBI:71529
ChEBI Name16α-hydroxygypsogenic acid
Stars
ASCII Name16alpha-hydroxygypsogenic acid
DefinitionA pentacyclic triterpenoid that is olean-12-ene substituted by carboxy groups at positions 23 and 28 and hydroxy groups at positions 3 and 16 ( the 3β,16α stereoisomer).
Last Modified4 January 2013
Submitternamrata
DownloadsMolfile
FormulaC30H46O6
Net Charge0
Average Mass502.692
Monoisotopic Mass502.32944
SMILES[H][C@]12CC=C3[C@]4([H])CC(C)(C)CC[C@]4(C(=O)O)[C@H](O)C[C@@]3(C)[C@]1(C)CC[C@]1([H])[C@]2(C)CC[C@H](O)[C@@]1(C)C(=O)O
InChIInChI=1S/C30H46O6/c1-25(2)13-14-30(24(35)36)18(15-25)17-7-8-19-26(3)11-10-21(31)29(6,23(33)34)20(26)9-12-27(19,4)28(17,5)16-22(30)32/h7,18-22,31-32H,8-16H2,1-6H3,(H,33,34)(H,35,36)/t18-,19+,20+,21-,22+,26+,27+,28+,29-,30+/m0/s1
InChIKeyNZUXOCGZXRCSGC-DRLBPWGQSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
16α-hydroxygypsogenic acid (CHEBI:71529) has parent hydride oleanane (CHEBI:36481)
16α-hydroxygypsogenic acid (CHEBI:71529) has role metabolite (CHEBI:25212)
16α-hydroxygypsogenic acid (CHEBI:71529) is a hydroxy carboxylic acid (CHEBI:24669)
16α-hydroxygypsogenic acid (CHEBI:71529) is a pentacyclic triterpenoid (CHEBI:25872)
16α-hydroxygypsogenic acid (CHEBI:71529) is a secondary alcohol (CHEBI:35681)
Incoming Relation(s)
dianversicoside A (CHEBI:65755) has functional parent 16α-hydroxygypsogenic acid (CHEBI:71529)
dianversicoside B (CHEBI:65756) has functional parent 16α-hydroxygypsogenic acid (CHEBI:71529)
dianversicoside E (CHEBI:65759) has functional parent 16α-hydroxygypsogenic acid (CHEBI:71529)
dianversicoside F (CHEBI:65760) has functional parent 16α-hydroxygypsogenic acid (CHEBI:71529)
IUPAC Name 
(3β,16α)-3,16-dihydroxyolean-12-ene-23,28-dioic acid
Registry NumbersSources
Reaxys:6672372Reaxys