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CHEBI:16525 - taurochenodeoxycholic acid

ChEBI IDCHEBI:16525
ChEBI Nametaurochenodeoxycholic acid
Stars
DefinitionA bile acid taurine conjugate of chenodeoxycholic acid.
Secondary ChEBI IDsCHEBI:3590, CHEBI:13961, CHEBI:23096, CHEBI:46136
Last Modified23 December 2018
DownloadsMolfile

FormulaC26H45NO6S
Net Charge0
Average Mass499.714
Monoisotopic Mass499.29676
SMILES[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[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/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1
InChIKeyBHTRKEVKTKCXOH-BJLOMENOSA-N

Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) - PubMed (23562588)
Mus musculus (ncbitaxon:10090) - PubMed (23811455)
Roles Classification

ChEBI Ontology
IUPAC Name 
2-[(3α,7α-dihydroxy-24-oxo-5β-cholan-24-yl)amino]ethanesulfonic acid
Synonyms  Source
ChenodeoxycholoyltaurineKEGG COMPOUND
taurochenodeoxycholic acidChemIDplus
taurine chenodeoxycholateChemIDplus
taurochenodeoxycholateChemIDplus
ChenodeoxycholoyltaurineKEGG COMPOUND
Taurochenodeoxycholic acidKEGG COMPOUND
Manual XrefsDatabases
C05465KEGG COMPOUND
TUDPDBeChem
LMST05040005LIPID MAPS
HMDB0000951HMDB
Registry NumbersSources
Reaxys:3228311Reaxys
CAS:516-35-8ChemIDplus
CAS:516-35-8KEGG COMPOUND
Citations