EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:69369 - 3β,6β,23-trihydroxyolean-12-en-28-oic acid

ChEBI IDCHEBI:69369
ChEBI Name3β,6β,23-trihydroxyolean-12-en-28-oic acid
Stars
ASCII Name3beta,6beta,23-trihydroxyolean-12-en-28-oic acid
DefinitionA pentacyclic triterpenoid that is oleanolic acid substituted by additional hydroxy groups at positions 6 and 23. It has been isolated from Kalopanax pictus.
Last Modified15 January 2014
DownloadsMolfile
FormulaC30H48O5
Net Charge0
Average Mass488.709
Monoisotopic Mass488.35017
SMILES[H][C@]12CC=C3[C@]4([H])CC(C)(C)CC[C@]4(C(=O)O)CC[C@@]3(C)[C@]1(C)C[C@@H](O)[C@]1([H])[C@]2(C)CC[C@H](O)[C@@]1(C)CO
InChIInChI=1S/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-21-26(3)10-9-22(33)27(4,17-31)23(26)20(32)16-29(21,28)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
InChIKeyXRRLUGUSXUFEDF-NJMQRACMSA-N
Species of MetaboliteComponentSourceComments
Kalopanax pictus (ncbitaxon:46399) stem (BTO:0001300) PubMed (21870831) Previous component: stem bark; Hot MeOH extract of dried stem bark
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.
Application:
anti-inflammatory agent  Any compound that has anti-inflammatory effects.
ChEBI Ontology
Outgoing Relation(s)
3β,6β,23-trihydroxyolean-12-en-28-oic acid (CHEBI:69369) has functional parent oleanolic acid (CHEBI:37659)
3β,6β,23-trihydroxyolean-12-en-28-oic acid (CHEBI:69369) has role anti-inflammatory agent (CHEBI:67079)
3β,6β,23-trihydroxyolean-12-en-28-oic acid (CHEBI:69369) has role plant metabolite (CHEBI:76924)
3β,6β,23-trihydroxyolean-12-en-28-oic acid (CHEBI:69369) is a hydroxy monocarboxylic acid (CHEBI:35868)
3β,6β,23-trihydroxyolean-12-en-28-oic acid (CHEBI:69369) is a pentacyclic triterpenoid (CHEBI:25872)
IUPAC Name 
3β,6β,23-trihydroxyolean-12-en-28-oic acid
Registry NumbersSources
Reaxys:10506694Reaxys
Citations