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12alpha-hydroxy-3-oxo-5beta-cholan-24-oic acid

Go to external page http://purl.obolibrary.org/obo/CHEBI_88104

A 3-oxo-5beta-steroid that is 7-deoxycholic acid in which the hydroxy group at position 3 has undergone formal oxidation to the corresponding ketone.

Term info

Label

12alpha-hydroxy-3-oxo-5beta-cholan-24-oic acid

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

3_STAR

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

charge

0

formula

C24H38O4

has obo namespace

chebi_ontology

has related synonym

3-oxodeoxycholic acid, 12alpha-Hydroxy-3-oxo-5beta-cholanoic acid, 3-dehydrodeoxycholic acid, (5beta,12alpha)-12-hydroxy-3-oxocholan-24-oic acid, 12alpha-hydroxy-3-keto-5beta-cholan-24-oic acid

id

CHEBI:88104

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)/t14-,15-,17+,18-,19+,20+,21+,23+,24-/m1/s1

inchikey

WMUMZOAFCDOTRW-OVEHVULHSA-N

mass

390.557

monoisotopicmass

390.27701

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