Terminology Service for NFDI4Health
JSON

3beta,7alpha,12alpha-trihydroxy-5beta-cholan-24-oate

Go to external page http://purl.obolibrary.org/obo/CHEBI_87735

A bile acid anion that is the conjugate base of 3beta,7alpha,12alpha-trihydroxy-5beta-cholan-24-oic acid, obtained by deprotonation of the carboxy group. The 3beta-hydroxy epimer of cholate. It is the major microspecies at pH 7.3.

Term info

Label

3beta,7alpha,12alpha-trihydroxy-5beta-cholan-24-oate

Synonyms
  • 3beta,7alpha,12alpha-trihydroxy-5beta-cholan-24-oate
database cross reference
Subsets

3_STAR

IUPAC NAME
3beta,7alpha,12alpha-trihydroxy-5beta-cholan-24-oate [ IUPAC ]

charge

-1

formula

C24H39O5

has obo namespace

chebi_ontology

has related synonym

(3beta,5beta,7alpha,12alpha)-3,7,12-trihydroxycholan-24-oate, isocholate

id

CHEBI:87735

inchi

InChI=1S/C24H40O5/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/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1

inchikey

BHQCQFFYRZLCQQ-UXWVVXDJSA-M

mass

407.564

monoisotopicmass

407.28030

smiles

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