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7alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-oic acid

Go to external page http://purl.obolibrary.org/obo/CHEBI_88108

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

Term info

Label

7alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-oic acid

Synonyms
  • 7alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-oic acid
database cross reference
Subsets

3_STAR

IUPAC NAME
7alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-oic acid [ IUPAC ]

charge

0

formula

C24H38O5

has obo namespace

chebi_ontology

has related synonym

3-dehydrocholic acid, 7alpha,12alpha-Dihydroxy-3-oxo-cholanoic acid, (5beta,7alpha,12alpha)-7,12-dihydroxy-3-oxocholan-24-oic acid, 3-ketocholic acid, 7,12-Dihydroxy-3-oxocholanic acid, 3-oxocholic acid

id

CHEBI:88108

inchi

InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-20,22,26-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1

inchikey

OEKUSRBIIZNLHZ-DJDNIQJZSA-N

mass

406.556

monoisotopicmass

406.27192

smiles

C1[C@@]2([C@]3(C[C@@H]([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)O)[H])C