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CHEBI:87736 - 7α,12α-dihydroxy-3-oxo-5β-cholan-24-oate

ChEBI IDCHEBI:87736
ChEBI Name7α,12α-dihydroxy-3-oxo-5β-cholan-24-oate
Stars
ASCII Name7alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-oate
DefinitionA bile acid anion that is the conjugate base of 7α,12α-dihydroxy-3-oxo-5β-cholan-24-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.
Last Modified5 October 2015
Submitternhn
DownloadsMolfile
FormulaC24H37O5
Net Charge-1
Average Mass405.555
Monoisotopic Mass405.26465
SMILES[H][C@@]12CC(=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/C24H38O5/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/h13-14,16-20,22,26-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
InChIKeyOEKUSRBIIZNLHZ-DJDNIQJZSA-M
ChEBI Ontology
Outgoing Relation(s)
7α,12α-dihydroxy-3-oxo-5β-cholan-24-oate (CHEBI:87736) is a bile acid anion (CHEBI:36235)
7α,12α-dihydroxy-3-oxo-5β-cholan-24-oate (CHEBI:87736) is conjugate base of 7α,12α-dihydroxy-3-oxo-5β-cholan-24-oic acid (CHEBI:88108)
Incoming Relation(s)
7α,12α-dihydroxy-3-oxo-5β-cholan-24-oic acid (CHEBI:88108) is conjugate acid of 7α,12α-dihydroxy-3-oxo-5β-cholan-24-oate (CHEBI:87736)
IUPAC Name 
7α,12α-dihydroxy-3-oxo-5β-cholan-24-oate
Synonyms  Source
3-oxocholateSUBMITTER
(5β,7α,12α)-7,12-dihydroxy-3-oxocholan-24-oateIUPAC
UniProt Name  Source
7α,12α-dihydroxy-3-oxo-5β-cholan-24-oateUniProt
Citations