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CHEBI:36261 - taurodeoxycholate

ChEBI IDCHEBI:36261
ChEBI Nametaurodeoxycholate
Stars
DefinitionAn organosulfonate oxoanion that is the conjugate base of taurodeoxycholic acid.
Last Modified3 May 2016
SubmitterKirill Degtyarenko
DownloadsMolfile
FormulaC26H44NO6S
Net Charge-1
Average Mass498.706
Monoisotopic Mass498.28948
SMILES[H][C@]12CC[C@]3([H])[C@]([H])(C[C@H](O)[C@@]4(C)[C@@]3([H])CC[C@]4([H])[C@H](C)CCC(=O)NCCS(=O)(=O)[O-])[C@@]1(C)CC[C@@H](O)C2
InChIInChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/p-1/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1
InChIKeyAWDRATDZQPNJFN-VAYUFCLWSA-M
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) - DOI (10.1038/nbt.2488)
Roles Classification
Biological Role:
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
ChEBI Ontology
Outgoing Relation(s)
taurodeoxycholate (CHEBI:36261) has role human metabolite (CHEBI:77746)
taurodeoxycholate (CHEBI:36261) is a organosulfonate oxoanion (CHEBI:33554)
taurodeoxycholate (CHEBI:36261) is conjugate base of taurodeoxycholic acid (CHEBI:9410)
Incoming Relation(s)
taurodeoxycholic acid (CHEBI:9410) is conjugate acid of taurodeoxycholate (CHEBI:36261)
IUPAC Name 
2-[(3α,12α-dihydroxy-24-oxo-5β-cholan-24-yl)amino]ethanesulfonate
UniProt Name  Source
taurodeoxycholateUniProt
Manual XrefsDatabases
C05463KEGG COMPOUND
Registry NumbersSources
Reaxys:3919126Reaxys