Terminology Service for NFDI4Health
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cholate

Go to external page http://purl.obolibrary.org/obo/CHEBI_29747

A bile acid anion that is the conjugate base of cholic acid.

Term info

Label

cholate

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

3_STAR

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

charge

-1

formula

C24H39O5

has alternative id

CHEBI:57748, CHEBI:23168, CHEBI:13978, CHEBI:11895, CHEBI:20216

has obo namespace

chebi_ontology

has related synonym

3alpha,7alpha,12alpha-trihydroxy-5beta-cholanate

id

CHEBI:29747

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-OELDTZBJSA-M

mass

407.56346

monoisotopicmass

407.28030

smiles

[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC([O-])=O