EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:67946 - 1-oxo-3β,23-dihydroxyolean-12-en-28-oic acid

ChEBI IDCHEBI:67946
ChEBI Name1-oxo-3β,23-dihydroxyolean-12-en-28-oic acid
Stars
ASCII Name1-oxo-3beta,23-dihydroxyolean-12-en-28-oic acid
DefinitionA natural product found in Juglans sinensis.
Last Modified20 January 2014
DownloadsMolfile
FormulaC30H46O5
Net Charge0
Average Mass486.693
Monoisotopic Mass486.33452
SMILES[H][C@]12CC=C3[C@]4([H])CC(C)(C)CC[C@]4(C(=O)O)CC[C@@]3(C)[C@]1(C)CC[C@]1([H])[C@]2(C)C(=O)C[C@H](O)[C@@]1(C)CO
InChIInChI=1S/C30H46O5/c1-25(2)11-13-30(24(34)35)14-12-27(4)18(19(30)16-25)7-8-21-28(27,5)10-9-20-26(3,17-31)22(32)15-23(33)29(20,21)6/h7,19-22,31-32H,8-17H2,1-6H3,(H,34,35)/t19-,20-,21-,22-,26-,27+,28+,29-,30-/m0/s1
InChIKeyBYWZDPHXZQSASO-DLRRJOOFSA-N
Species of MetaboliteComponentSourceComments
Juglans sinensis (ncbitaxon:442437-1)
twig (BTO:0001411) PubMed (21309591) 80% Methanolic extract of dried leaves and twigs
leaf (BTO:0000713) 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)
1-oxo-3β,23-dihydroxyolean-12-en-28-oic acid (CHEBI:67946) has parent hydride oleanane (CHEBI:36481)
1-oxo-3β,23-dihydroxyolean-12-en-28-oic acid (CHEBI:67946) has role plant metabolite (CHEBI:76924)
1-oxo-3β,23-dihydroxyolean-12-en-28-oic acid (CHEBI:67946) is a cyclic terpene ketone (CHEBI:36130)
1-oxo-3β,23-dihydroxyolean-12-en-28-oic acid (CHEBI:67946) is a dihydroxy monocarboxylic acid (CHEBI:35972)
1-oxo-3β,23-dihydroxyolean-12-en-28-oic acid (CHEBI:67946) is a pentacyclic triterpenoid (CHEBI:25872)
IUPAC Name 
3β,23-dihydroxy-1-oxoolean-12-en-28-oic acid
Registry NumbersSources
Reaxys:9459129Reaxys
Citations