EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:137880 - ursocholate

ChEBI IDCHEBI:137880
ChEBI Nameursocholate
Stars
DefinitionA cholanic acid anion that is the conjugate base of ursocholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.
Last Modified6 September 2017
Submitternhn
DownloadsMolfile
FormulaC24H39O5
Net Charge-1
Average Mass407.571
Monoisotopic Mass407.28030
SMILES[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCC(=O)[O-])[C@]1([H])[C@@H](O)C2
InChIInChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1
InChIKeyBHQCQFFYRZLCQQ-UTLSPDKDSA-M
ChEBI Ontology
Outgoing Relation(s)
ursocholate (CHEBI:137880) is a cholanic acid anion (CHEBI:131878)
ursocholate (CHEBI:137880) is conjugate base of ursocholic acid (CHEBI:81240)
Incoming Relation(s)
ursocholic acid (CHEBI:81240) is conjugate acid of ursocholate (CHEBI:137880)
IUPAC Name 
3α,7β,12α-trihydroxy-5β-cholan-24-oate
Synonym  Source
(3α,5β,7β,12α)-3,7,12-trihydroxycholan-24-oateIUPAC
UniProt Name  Source
ursocholateUniProt
Citations