CHEBI:146213 - tauroursocholate

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ChEBI Name tauroursocholate ChEBI ID CHEBI:146213 Definition An organosulfonate oxoanion that is the conjugate base of tauroursocholic acid, obtained by the deprotonation of the sulfonic acid group. It is the major microspecies at pH 7.3. 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 C26H44NO7S Net Charge -1 Average Mass 514.700 Monoisotopic Mass 514.28440 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)/p-1/t15-,16+,17-,18-,19+,20+,21+,22+,24+,25+,26-/m1/s1 InChIKey WBWWGRHZICKQGZ-FREJXKSPSA-M SMILES C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC(NCCS([O-])(=O)=O)=O)C)[H])C)O)[H])C 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 tauroursocholate (CHEBI:146213) has role human metabolite (CHEBI:77746) tauroursocholate (CHEBI:146213) has role rat metabolite (CHEBI:86264) tauroursocholate (CHEBI:146213) is a organosulfonate oxoanion (CHEBI:33554) tauroursocholate (CHEBI:146213) is conjugate base of tauroursocholic acid (CHEBI:145227) Incoming tauroursocholic acid (CHEBI:145227) is conjugate acid of tauroursocholate (CHEBI:146213) IUPAC Name 2-[(3α,7β,12α-trihydroxy-24-oxo-5β-cholan-24-yl)amino]ethanesulfonate Synonym Source 2-[(3α,7β,12α-trihydroxy-24-oxo-5β-cholan-24-yl)amino]ethane-1-sulfonate IUPAC Citations Types Sources 1993648 PubMed citation Europe PMC 2318973 PubMed citation Europe PMC 2349395 PubMed citation Europe PMC 7790709 PubMed citation Europe PMC 7968602 PubMed citation Europe PMC 9177526 PubMed citation Europe PMC Last Modified 24 February 2020