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. Supplier Information ChemicalBook:CB51236276, eMolecules:29935252, ZINC000004282168 Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Wikipedia License Read full article at Wikipedia Formula C26H45NO6S Net Charge 0 Average Mass 499.70464 Monoisotopic Mass 499.29676 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:txid9606) See: DOI Roles Classification Biological Role(s): human metabolite Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens). View more via ChEBI Ontology 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 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 Sources Taurodeoxycholate KEGG COMPOUND taurodeoxycholic acid ChemIDplus Manual Xrefs Databases C05463 KEGG COMPOUND HMDB0000896 HMDB LMST05040013 LIPID MAPS LSM-5477 LINCS Taurodeoxycholic_acid Wikipedia View more database links Registry Numbers Types Sources 3228310 Reaxys Registry Number Reaxys 516-50-7 CAS Registry Number ChemIDplus Last Modified 07 September 2017