CHEBI:138393 - 7-oxotaurodeoxycholic acid

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ChEBI Name 7-oxotaurodeoxycholic acid ChEBI ID CHEBI:138393 Definition A bile acid taurine conjugate derived from 7-oxodeoxycholic 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 C26H43NO7S Net Charge 0 Average Mass 513.689 Monoisotopic Mass 513.27602 InChI InChI=1S/C26H43NO7S/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/h15-20,22,24,28,30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,22+,24+,25+,26-/m1/s1 InChIKey VXWYZDSFMHCNQA-UUGCEIAESA-N SMILES C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(C(C[C@@]2(C[C@@H](C1)O)[H])=O)[H])(CC[C@@]4([C@@H](CCC(NCCS(O)(=O)=O)=O)C)[H])[H])C)O)[H])C ChEBI Ontology Outgoing 7-oxotaurodeoxycholic acid (CHEBI:138393) has functional parent taurodeoxycholic acid (CHEBI:9410) 7-oxotaurodeoxycholic acid (CHEBI:138393) is a 12α-hydroxy steroid (CHEBI:36846) 7-oxotaurodeoxycholic acid (CHEBI:138393) is a 3α-hydroxy steroid (CHEBI:36835) 7-oxotaurodeoxycholic acid (CHEBI:138393) is a 7-oxo steroid (CHEBI:47789) 7-oxotaurodeoxycholic acid (CHEBI:138393) is a bile acid taurine conjugate (CHEBI:23219) 7-oxotaurodeoxycholic acid (CHEBI:138393) is a monocarboxylic acid amide (CHEBI:29347) 7-oxotaurodeoxycholic acid (CHEBI:138393) is conjugate acid of 7-oxotaurodeoxycholate (CHEBI:137820) Incoming 7-oxotaurodeoxycholate (CHEBI:137820) is conjugate base of 7-oxotaurodeoxycholic acid (CHEBI:138393) IUPAC Name 2[(3α,12α-dihydroxy-7,24-dioxo-5β-cholan-24-yl)amino]ethane-1-sulfonic acid Synonyms Sources 2-{[(3α,5β,12α)-3,12-dihydroxy-7,24-dioxocholan-24-yl]amino}ethane-1-sulfonic acid IUPAC 3,12-Dihydroxy-7-oxocholanoyltaurine ChemIDplus 3,12-HOCT ChemIDplus 3alpha,12alpha-Dihydroxy-7-keto-5beta-cholanoyltaurine ChemIDplus 7-ketodeoxycholic acid-taurine conjugate ChEBI 7-ketotaurodeoxycholic acid ChEBI 7-oxodeoxycholic acid-glycine conjugate ChEBI N-(3α,12α-dihydroxy-7-oxo-5β-cholan-24-oyl)taurine ChEBI Tauro-3alpha,12alpha-dihydroxy-7-keto-5-beta-cholanoic acid ChemIDplus Registry Numbers Types Sources 5670480 Reaxys Registry Number Reaxys 67460-69-9 CAS Registry Number ChemIDplus Citation Type Source 14756531 PubMed citation Europe PMC Last Modified 07 September 2017