EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:67953 - 3β-hydroxyurs-20-en-28-oic acid

ChEBI IDCHEBI:67953
ChEBI Name3β-hydroxyurs-20-en-28-oic acid
Stars
ASCII Name3beta-hydroxyurs-20-en-28-oic acid
DefinitionA pentacyclic triterpenoid that is urs-20-ene substituted by a carboxy group at position 28 and a β-hydroxy group at position 3. It has been isolated from Juglans sinensis.
Last Modified20 January 2014
DownloadsMolfile
FormulaC30H48O3
Net Charge0
Average Mass456.711
Monoisotopic Mass456.36035
SMILES[H][C@]12CC[C@@]3([H])[C@@](C)(CC[C@@]4(C(=O)O)CC=C(C)[C@H](C)[C@]43[H])[C@]1(C)CC[C@@]1([H])C(C)(C)[C@@H](O)CC[C@]21C
InChIInChI=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/h10,19-24,31H,8-9,11-17H2,1-7H3,(H,32,33)/t19-,20+,21-,22+,23-,24-,27-,28+,29+,30-/m0/s1
InChIKeyHNJKFVJZKCXLRL-XNWPAUOFSA-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)
3β-hydroxyurs-20-en-28-oic acid (CHEBI:67953) has parent hydride ursane (CHEBI:35711)
3β-hydroxyurs-20-en-28-oic acid (CHEBI:67953) has role plant metabolite (CHEBI:76924)
3β-hydroxyurs-20-en-28-oic acid (CHEBI:67953) is a hydroxy monocarboxylic acid (CHEBI:35868)
3β-hydroxyurs-20-en-28-oic acid (CHEBI:67953) is a pentacyclic triterpenoid (CHEBI:25872)
IUPAC Name 
3β-hydroxyurs-20-en-28-oic acid
Citations