CHEBI:132028 - tauroursodeoxycholate

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ChEBI Name tauroursodeoxycholate ChEBI ID CHEBI:132028 Definition An organosulfonate oxoanion that is the conjugate base of tauroursodeoxycholic acid arising from deprotonation of the sulfonate OH group; major species at pH 7.3. Stars This entity has been manually annotated by the ChEBI Team. Submitter Lucila Aimo 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 C26H44NO6S Net Charge -1 Average Mass 498.698 Monoisotopic Mass 498.28948 InChI InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/p-1/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1 InChIKey BHTRKEVKTKCXOH-LBSADWJPSA-M SMILES C1[C@@]2([C@]3(CC[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)[H])C ChEBI Ontology Outgoing tauroursodeoxycholate (CHEBI:132028) is a cholanic acid conjugate anion (CHEBI:131879) tauroursodeoxycholate (CHEBI:132028) is a organosulfonate oxoanion (CHEBI:33554) tauroursodeoxycholate (CHEBI:132028) is conjugate base of tauroursodeoxycholic acid (CHEBI:80774) Incoming tauroursodeoxycholic acid (CHEBI:80774) is conjugate acid of tauroursodeoxycholate (CHEBI:132028) IUPAC Name 2-[(3α,7β-dihydroxy-24-oxo-5β-cholan-24-yl)amino]ethanesulfonate Synonyms Sources 2-{[(3α,5β,7β)-3,7-dihydroxy-24-oxocholan-24-yl]amino}ethane-1-sulfonate IUPAC N-(3α,7β-dihydroxy-5β-cholan-24-oyl)taurine(1−) SUBMITTER N-ursodeoxycholoyltaurine(1−) ChEBI tauroursodeoxycholate UniProt Manual Xref Database CPD-18799 MetaCyc View more database links Registry Number Type Source 3919128 Reaxys Registry Number Reaxys Citation Type Source 16332456 PubMed citation SUBMITTER Last Modified 30 June 2016