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7alpha-hydroxy-3-oxo-5beta-cholan-24-oate

Go to external page http://purl.obolibrary.org/obo/CHEBI_87731

A bile acid anion that is the conjugate base of 7alpha-hydroxy-3-oxo-5beta-cholan-24-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.

Term info

Label

7alpha-hydroxy-3-oxo-5beta-cholan-24-oate

Synonyms
  • 7alpha-hydroxy-3-oxo-5beta-cholan-24-oate
database cross reference
Subsets

3_STAR

IUPAC NAME
7alpha-hydroxy-3-oxo-5beta-cholan-24-oate [ IUPAC ]

charge

-1

formula

C24H37O4

has obo namespace

chebi_ontology

has related synonym

(5beta,7alpha)-7-hydroxy-3-oxocholan-24-oate, 3-oxochenodeoxycholate

id

CHEBI:87731

inchi

InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-15,17-20,22,26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,17-,18+,19+,20-,22+,23+,24-/m1/s1

inchikey

KNVADAPHVNKTEP-CIGXQKLNSA-M

mass

389.549

monoisotopicmass

389.26973

smiles

C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(CC(C1)=O)[H])O)[H])(CC[C@@]4([C@@H](CCC([O-])=O)C)[H])[H])C)[H])C