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CHEBI:9410 - taurodeoxycholic acid

ChEBI IDCHEBI:9410
ChEBI Nametaurodeoxycholic acid
Stars
DefinitionA bile acid taurine conjugate of deoxycholic acid.
Last Modified7 September 2017
DownloadsMolfile
FormulaC26H45NO6S
Net Charge0
Average Mass499.714
Monoisotopic Mass499.29676
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)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1
InChIKeyAWDRATDZQPNJFN-VAYUFCLWSA-N
Wikipedia
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)
taurodeoxycholic acid (CHEBI:9410) has functional parent deoxycholic acid (CHEBI:28834)
taurodeoxycholic acid (CHEBI:9410) has role human metabolite (CHEBI:77746)
taurodeoxycholic acid (CHEBI:9410) is a bile acid taurine conjugate (CHEBI:23219)
taurodeoxycholic acid (CHEBI:9410) is conjugate acid of taurodeoxycholate (CHEBI:36261)
Incoming Relation(s)
7-oxotaurodeoxycholic acid (CHEBI:138393) has functional parent taurodeoxycholic acid (CHEBI:9410)
Sodium taurodeoxycholate hydrate (CHEBI:229585) has functional parent taurodeoxycholic acid (CHEBI:9410)
taurodeoxycholic acid-d4 (CHEBI:192787) is a taurodeoxycholic acid (CHEBI:9410)
taurodeoxycholate (CHEBI:36261) is conjugate base of taurodeoxycholic acid (CHEBI:9410)
IUPAC Name 
2-[(3α,12α-dihydroxy-24-oxo-5β-cholan-24-yl)amino]ethanesulfonic acid
Synonyms  Source
TaurodeoxycholateKEGG COMPOUND
taurodeoxycholic acidChemIDplus
Manual XrefsDatabases
C05463KEGG COMPOUND
LMST05040013LIPID MAPS
Taurodeoxycholic_acidWikipedia
HMDB0000896HMDB
LSM-5477LINCS
Registry NumbersSources
Reaxys:3228310Reaxys
CAS:516-50-7ChemIDplus