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Substance Name: 3-Hydroxy-7-oxocholanoyltaurine
RN: 75808-01-4
InChIKey: QNRIYEYAHVEGQJ-ANIRCPOUSA-N

Molecular Weight

  • 497.693
 
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Names and Synonyms

Name of Substance

  • 3-Hydroxy-7-oxocholanoyltaurine

Synonyms

  • 3-Hoct
  • 3alpha-Hydroxy-7-keto-5beta-cholanoyltaurine
  • Tauro-3alpha-hydroxy-7-keto-5beta-cholanoic acid

Systematic Name

  • Ethanesulfonic acid, 2-(((3alpha,5beta)-3-hydroxy-7,24-dioxocholan-24-yl)amino)-, (SP-4-2)-

Registry Numbers

CAS Registry Number

  • 75808-01-4

System Generated Number

  • 0075808014

Structure Descriptors

InChI

1S/C26H43NO6S/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/h16-21,24,28H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20?,21?,24?,25+,26-/m1/s1

InChIKey

QNRIYEYAHVEGQJ-ANIRCPOUSA-N

Smiles

C(CNC(CC[C@H]([C@@H]1[C@@]2([C@@H]([C@@H]3C(C[C@@H]4C[C@@H](CC[C@@]4([C@@H]3CC2)C)O)=O)CC1)C)C)=O)S(=O)(=O)O