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

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ChEBI Name 12α-hydroxy-3-oxo-5β-cholan-24-oate ChEBI ID CHEBI:87734 ChEBI ASCII Name 12alpha-hydroxy-3-oxo-5beta-cholan-24-oate Definition A 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. Stars This entity has been manually annotated by the ChEBI Team. Submitter Nevila Nouspikel Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C24H37O4 Net Charge -1 Average Mass 389.549 Monoisotopic Mass 389.26973 InChI InChI=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 InChIKey WMUMZOAFCDOTRW-OVEHVULHSA-M SMILES C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(CC(C1)=O)[H])[H])(CC[C@@]4([C@@H](CCC([O-])=O)C)[H])[H])C)O)[H])C ChEBI Ontology Outgoing 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 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 Sources (5β,12α)-12-hydroxy-3-oxocholan-24-oate IUPAC 12α-hydroxy-3-oxo-5β-cholan-24-oate UniProt 3-oxodeoxycholate SUBMITTER Citation Type Source 26192599 PubMed citation SUBMITTER Last Modified 05 October 2015