CHEBI:9410 - taurodeoxycholic acid

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ChEBI Name taurodeoxycholic acid
ChEBI ID CHEBI:9410
Definition A bile acid taurine conjugate of deoxycholic acid.
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C26H45NO6S
Net Charge 0
Average Mass 499.70464
Monoisotopic Mass 499.297
InChI InChI=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
InChIKey AWDRATDZQPNJFN-VAYUFCLWSA-N
SMILES [H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCCS(O)(=O)=O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CC[C@@H](O)C2
Metabolite of Species Details
Homo sapiens (NCBI:9606) See: DOI
Roles Classification
Biological Role(s): human metabolite
Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
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ChEBI Ontology
Outgoing 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 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 Sources
Taurodeoxycholate KEGG COMPOUND
taurodeoxycholic acid ChemIDplus
Database Links Databases
C05463 KEGG COMPOUND
HMDB00896 HMDB
LMST05040013 LIPID MAPS
LSM-5477 LINCS
Taurodeoxycholic_acid Wikipedia
View more database links
Registry Numbers Types Sources
3228310 Reaxys Registry Number Reaxys
3228310 Beilstein Registry Number Beilstein
516-50-7 CAS Registry Number ChemIDplus
Last Modified
25 February 2016