CHEBI:133057 - tauro-β-muricholic acid

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ChEBI Name tauro-β-muricholic acid ChEBI ID CHEBI:133057 ChEBI ASCII Name tauro-beta-muricholic acid Definition A bile acid taurine conjugate derived from β-muricholic acid. Stars This entity has been manually annotated by the ChEBI Team. Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C26H45NO7S Net Charge 0 Average Mass 515.705 Monoisotopic Mass 515.29167 InChI InChI=1S/C26H45NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34)/t15-,16-,17-,18+,19+,20+,22+,23+,24-,25-,26-/m1/s1 InChIKey XSOLDPYUICCHJX-UZUDEGBHSA-N SMILES C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@H]([C@H]([C@@]2(C[C@@H](C1)O)[H])O)O)[H])(CC[C@@]4([C@@H](CCC(NCCS(O)(=O)=O)=O)C)[H])[H])C)[H])C Metabolite of Species Details Rattus norvegicus (NCBI:txid10116) See: PubMed Homo sapiens (NCBI:txid9606) See: PubMed Roles Classification Biological Role(s): human metabolite Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens). rat metabolite Any mammalian metabolite produced during a metabolic reaction in rat (Rattus norvegicus). View more via ChEBI Ontology ChEBI Ontology Outgoing tauro-β-muricholic acid (CHEBI:133057) has functional parent β-muricholic acid (CHEBI:81298) tauro-β-muricholic acid (CHEBI:133057) has role human metabolite (CHEBI:77746) tauro-β-muricholic acid (CHEBI:133057) has role rat metabolite (CHEBI:86264) tauro-β-muricholic acid (CHEBI:133057) is a 3α-hydroxy steroid (CHEBI:36835) tauro-β-muricholic acid (CHEBI:133057) is a 6β-hydroxy steroid (CHEBI:36851) tauro-β-muricholic acid (CHEBI:133057) is a 7β-hydroxy steroid (CHEBI:35349) tauro-β-muricholic acid (CHEBI:133057) is a bile acid taurine conjugate (CHEBI:23219) tauro-β-muricholic acid (CHEBI:133057) is a monocarboxylic acid amide (CHEBI:29347) tauro-β-muricholic acid (CHEBI:133057) is conjugate acid of tauro-β-muricholate (CHEBI:133064) Incoming tauro-β-muricholate (CHEBI:133064) is conjugate base of tauro-β-muricholic acid (CHEBI:133057) IUPAC Name 2-[(3α,6β,7β-trihydroxy-24-oxo-5β-cholan-24-yl)amino]ethane-1-sulfonic acid Synonyms Sources 2-{[(3α,5β,6β,7β)-3,6,7-trihydroxy-24-oxocholan-24-yl]amino}ethane-1-sulfonic acid IUPAC β-tauromuricholic acid ChEBI N-(3α,6β,7β-trihydroxy-5β-cholan-24-oyl)-taurine LIPID MAPS Tauro-b-muricholic acid LIPID MAPS tauro-beta-Muricholic acid HMDB Tauromuricholic acid ChemIDplus Manual Xrefs Databases CPD-18800 MetaCyc HMDB0000932 HMDB LMST05040012 LIPID MAPS View more database links Registry Numbers Types Sources 25696-60-0 CAS Registry Number ChemIDplus 6020275 Reaxys Registry Number Reaxys Citations Types Sources 23395169 PubMed citation Europe PMC 6825837 PubMed citation Europe PMC Last Modified 18 August 2016