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taurocholic acid

Go to external page http://purl.obolibrary.org/obo/CHEBI_28865

A bile acid taurine conjugate of cholic acid that usually occurs as the sodium salt of bile in mammals.

Term info

Label

taurocholic acid

Synonyms
  • 2-[(3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonic acid
  • Taurocholic acid
database cross reference
Subsets

3_STAR

IUPAC NAME
2-[(3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonic acid [ IUPAC ]

charge

0

formula

C26H45NO7S

has alternative id

CHEBI:45901, CHEBI:9408, CHEBI:26854, CHEBI:3672

has obo namespace

chebi_ontology

has related synonym

Cholyltaurine, cholic acid taurine conjugate, Choloyl-taurine, Taurocholate, N-choloyltaurine, 3alpha,7alpha,12alpha-trihydroxy-5beta-cholanic acid 24-taurine

id

CHEBI:28865

inchi

InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1

inchikey

WBWWGRHZICKQGZ-HZAMXZRMSA-N

mass

515.70300

monoisotopicmass

515.29167

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)NCCS(O)(=O)=O