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CHEBI:87734 - 12α-hydroxy-3-oxo-5β-cholan-24-oate

ChEBI IDCHEBI:87734
ChEBI Name12α-hydroxy-3-oxo-5β-cholan-24-oate
Stars
ASCII Name12alpha-hydroxy-3-oxo-5beta-cholan-24-oate
DefinitionA bile acid anion that is the conjugate base of 12α-hydroxy-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
FormulaC24H37O4
Net Charge-1
Average Mass389.556
Monoisotopic Mass389.26973
SMILES[H][C@]12CC[C@]3([H])[C@]([H])(C[C@H](O)[C@@]4(C)[C@@]3([H])CC[C@]4([H])[C@H](C)CCC(=O)[O-])[C@@]1(C)CCC(=O)C2
InChIInChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-15,17-21,26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,17+,18-,19+,20+,21+,23+,24-/m1/s1
InChIKeyWMUMZOAFCDOTRW-OVEHVULHSA-M
ChEBI Ontology
Outgoing Relation(s)
12α-hydroxy-3-oxo-5β-cholan-24-oate (CHEBI:87734) is a bile acid anion (CHEBI:36235)
12α-hydroxy-3-oxo-5β-cholan-24-oate (CHEBI:87734) is conjugate base of 12α-hydroxy-3-oxo-5β-cholan-24-oic acid (CHEBI:88104)
Incoming Relation(s)
12α-hydroxy-3-oxo-5β-cholan-24-oic acid (CHEBI:88104) is conjugate acid of 12α-hydroxy-3-oxo-5β-cholan-24-oate (CHEBI:87734)
IUPAC Name 
12α-hydroxy-3-oxo-5β-cholan-24-oate
Synonyms  Source
3-oxodeoxycholateSUBMITTER
(5β,12α)-12-hydroxy-3-oxocholan-24-oateIUPAC
UniProt Name  Source
12α-hydroxy-3-oxo-5β-cholan-24-oateUniProt
Citations