CHEBI:28865 - taurocholic acid

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ChEBI Name taurocholic acid ChEBI ID CHEBI:28865 Definition A bile acid taurine conjugate of cholic acid that usually occurs as the sodium salt of bile in mammals. Stars This entity has been manually annotated by the ChEBI Team. Secondary ChEBI IDs CHEBI:45901, CHEBI:9408, CHEBI:26854, CHEBI:3672 Supplier Information 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 C26H45NO7S Net Charge 0 Average Mass 515.70300 Monoisotopic Mass 515.29167 InChI InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 InChIKey WBWWGRHZICKQGZ-HZAMXZRMSA-N SMILES [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCCS(O)(=O)=O Metabolite of Species Details Homo sapiens (NCBI:txid9606) See: PubMed Roles Classification Chemical Role(s): Bronsted base A molecular entity capable of accepting a hydron from a donor (Bronsted acid). (via organic amino compound ) 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 taurocholic acid (CHEBI:28865) has functional parent cholic acid (CHEBI:16359) taurocholic acid (CHEBI:28865) has role human metabolite (CHEBI:77746) taurocholic acid (CHEBI:28865) is a amino sulfonic acid (CHEBI:37793) taurocholic acid (CHEBI:28865) is a bile acid taurine conjugate (CHEBI:23219) taurocholic acid (CHEBI:28865) is conjugate acid of taurocholate (CHEBI:36257) Incoming taurocholate (CHEBI:36257) is conjugate base of taurocholic acid (CHEBI:28865) IUPAC Name 2-[(3α,7α,12α-trihydroxy-24-oxo-5β-cholan-24-yl)amino]ethanesulfonic acid Synonyms Sources 3α,7α,12α-trihydroxy-5β-cholanic acid 24-taurine ChemIDplus cholic acid taurine conjugate ChemIDplus Choloyl-taurine KEGG COMPOUND Cholyltaurine KEGG COMPOUND N-choloyltaurine ChemIDplus Taurocholate KEGG COMPOUND Taurocholic acid KEGG COMPOUND Manual Xrefs Databases C02258 KEGG COMPOUND C05122 KEGG COMPOUND DB04348 DrugBank HMDB0000036 HMDB LMST05040001 LIPID MAPS LSM-5866 LINCS Taurocholic_acid Wikipedia TCH PDBeChem View more database links Registry Numbers Types Sources 2956951 Beilstein Registry Number Beilstein 2956951 Reaxys Registry Number Reaxys 81-24-3 CAS Registry Number KEGG COMPOUND 81-24-3 CAS Registry Number ChemIDplus Citations Types Sources 11160372 PubMed citation Europe PMC 24412572 PubMed citation Europe PMC 24551170 PubMed citation Europe PMC Last Modified 25 February 2016