Terminology Service for NFDI4Health
JSON

7alpha-hydroxy-3-oxo-5beta-cholan-24-oic acid

Go to external page http://purl.obolibrary.org/obo/CHEBI_88097

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

Term info

Label

7alpha-hydroxy-3-oxo-5beta-cholan-24-oic acid

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

3_STAR

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

charge

0

formula

C24H38O4

has obo namespace

chebi_ontology

has related synonym

3-dehydrochenodeoxycholic acid, dehydrochenodeoxycholic acid, 3-oxochenodeoxycholic acid, (5beta,7alpha)-7-hydroxy-3-oxocholan-24-oic acid

id

CHEBI:88097

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)/t14-,15+,17-,18+,19+,20-,22+,23+,24-/m1/s1

inchikey

KNVADAPHVNKTEP-CIGXQKLNSA-N

mass

390.557

monoisotopicmass

390.27701

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