EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:28865 - taurocholic acid

ChEBI IDCHEBI:28865
ChEBI Nametaurocholic acid
Stars
DefinitionA bile acid taurine conjugate of cholic acid that usually occurs as the sodium salt of bile in mammals.
Secondary ChEBI IDsCHEBI:3672, CHEBI:9408, CHEBI:26854, CHEBI:45901
Last Modified28 May 2024
DownloadsMolfile
FormulaC26H45NO7S
Net Charge0
Average Mass515.713
Monoisotopic Mass515.29167
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@H](C)CCC(=O)NCCS(=O)(=O)O)[C@]1([H])[C@H](O)C2
InChIInChI=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
InChIKeyWBWWGRHZICKQGZ-HZAMXZRMSA-N
Wikipedia
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) - PubMed (11160372)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
ChEBI Ontology
Outgoing Relation(s)
taurocholic acid (CHEBI:28865) has functional parent cholic acid (CHEBI:16359)
taurocholic acid (CHEBI:28865) has role human metabolite (CHEBI:77746)
taurocholic acid (CHEBI:28865) is a amino sulfonic acid (CHEBI:37793)
taurocholic acid (CHEBI:28865) is a bile acid taurine conjugate (CHEBI:23219)
taurocholic acid (CHEBI:28865) is conjugate acid of taurocholate (CHEBI:36257)
Incoming Relation(s)
taurocholate (CHEBI:36257) is conjugate base of taurocholic acid (CHEBI:28865)
IUPAC Name 
2-[(3α,7α,12α-trihydroxy-24-oxo-5β-cholan-24-yl)amino]ethanesulfonic acid
Synonyms  Source
Choloyl-taurineKEGG COMPOUND
TaurocholateKEGG COMPOUND
Taurocholic acidKEGG COMPOUND
CholyltaurineKEGG COMPOUND
cholic acid taurine conjugateChemIDplus
N-choloyltaurineChemIDplus
Manual XrefsDatabases
C05122KEGG COMPOUND
LMST05040001LIPID MAPS
TCHPDBeChem
DB04348DrugBank
Taurocholic_acidWikipedia
HMDB0000036HMDB
LSM-5866LINCS
Registry NumbersSources
Reaxys:2956951Reaxys
CAS:81-24-3KEGG COMPOUND
CAS:81-24-3ChemIDplus
Citations