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CHEBI:67951 - 3-oxo-23-hydroxyurs-12-en-28-oic acid

ChEBI IDCHEBI:67951
ChEBI Name3-oxo-23-hydroxyurs-12-en-28-oic acid
Stars
DefinitionA pentacyclic triterpenoid that is urs-12-ene substituted by an oxo group at position 3, a carboxy group at position 28 and a hydroxy group at position 23. It has been isolated from Juglans sinensis.
Last Modified20 January 2014
DownloadsMolfile
FormulaC30H46O4
Net Charge0
Average Mass470.694
Monoisotopic Mass470.33961
SMILES[H][C@]12CC=C3[C@@](C)(CC[C@@]4(C(=O)O)CC[C@@H](C)[C@H](C)[C@@]34[H])[C@]1(C)CC[C@]1([H])[C@]2(C)CCC(=O)[C@@]1(C)CO
InChIInChI=1S/C30H46O4/c1-18-9-14-30(25(33)34)16-15-28(5)20(24(30)19(18)2)7-8-22-26(3)12-11-23(32)27(4,17-31)21(26)10-13-29(22,28)6/h7,18-19,21-22,24,31H,8-17H2,1-6H3,(H,33,34)/t18-,19+,21-,22-,24+,26+,27+,28-,29-,30+/m1/s1
InChIKeyRWFVBIQKMCLKMM-CARKBDGISA-N
Species of MetaboliteComponentSourceComments
Juglans sinensis (ncbitaxon:442437-1)
leaf (BTO:0000713) PubMed (21309591) 80% Methanolic extract of dried leaves and twigs
twig (BTO:0001411) PubMed (21309591) 80% Methanolic extract of dried leaves and twigs
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
3-oxo-23-hydroxyurs-12-en-28-oic acid (CHEBI:67951) has parent hydride ursane (CHEBI:35711)
3-oxo-23-hydroxyurs-12-en-28-oic acid (CHEBI:67951) has role plant metabolite (CHEBI:76924)
3-oxo-23-hydroxyurs-12-en-28-oic acid (CHEBI:67951) is a cyclic terpene ketone (CHEBI:36130)
3-oxo-23-hydroxyurs-12-en-28-oic acid (CHEBI:67951) is a monocarboxylic acid (CHEBI:25384)
3-oxo-23-hydroxyurs-12-en-28-oic acid (CHEBI:67951) is a pentacyclic triterpenoid (CHEBI:25872)
IUPAC Name 
23-hydroxy-3-oxours-12-en-28-oic acid
Registry NumbersSources
Reaxys:6988922Reaxys
Citations