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Substance Name: 3,12-Dihydroxy-7-oxocholanoyltaurine
RN: 67460-69-9
InChIKey: VXWYZDSFMHCNQA-QLNOFAPQSA-N

Molecular Formula

  • C26-H43-N-O7-S

Molecular Weight

  • 513.692
 
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Names and Synonyms

Name of Substance

  • 3,12-Dihydroxy-7-oxocholanoyltaurine

Synonyms

  • 3,12-HOCT
  • 3alpha,12alpha-Dihydroxy-7-keto-5beta-cholanoyltaurine
  • Tauro-3alpha,12alpha-dihydroxy-7-keto-5-beta-cholanoic acid

Systematic Name

  • Ethanesulfonic acid, 2-(((3alpha,5beta,12alpha)-3,12-dihydroxy-7,24-dioxocholan-24-yl)amino)-

Registry Numbers

CAS Registry Number

  • 67460-69-9

System Generated Number

  • 0067460699

Structure Descriptors

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-QLNOFAPQSA-N

Smiles

C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CCC2C3C(C[C@H](O)[C@]12C)[C@@]4(C)CC[C@@H](O)C[C@H]4CC3=O