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12alpha-hydroxy-3-oxo-5beta-cholan-24-oate

Go to external page http://purl.obolibrary.org/obo/CHEBI_87734

A bile acid anion that is the conjugate base of 12alpha-hydroxy-3-oxo-5beta-cholan-24-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.

Term info

Label

12alpha-hydroxy-3-oxo-5beta-cholan-24-oate

Synonyms
  • 12alpha-hydroxy-3-oxo-5beta-cholan-24-oate
database cross reference
Subsets

3_STAR

IUPAC NAME
12alpha-hydroxy-3-oxo-5beta-cholan-24-oate [ IUPAC ]

charge

-1

formula

C24H37O4

has obo namespace

chebi_ontology

has related synonym

3-oxodeoxycholate, (5beta,12alpha)-12-hydroxy-3-oxocholan-24-oate

id

CHEBI:87734

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

mass

389.549

monoisotopicmass

389.26973

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