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Substance Name: 1,3,12-Trihydroxycholanoic acid
RN: 70050-65-6
InChIKey: DAKYVYUAVGJDRK-XQZHVYADSA-N

Note

  • Found in urine of patients with liver cirrhosis.

Molecular Formula

  • C24-H40-O5

Molecular Weight

  • 408.575
 
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Names and Synonyms

Name of Substance

  • 1,3,12-Trihydroxycholanoic acid

Synonym

  • 1beta,3alpha,12alpha-Trihydroxy-5beta-cholanoic acid

Systematic Name

  • Cholan-24-oic acid, 1,3,12-trihydroxy-, (3alpha,5beta,12alpha)-

Registry Numbers

CAS Registry Number

  • 70050-65-6

System Generated Number

  • 0070050656

Structure Descriptors

InChI

1S/C24H40O5/c1-13(4-9-22(28)29)17-7-8-18-16-6-5-14-10-15(25)11-20(26)23(14,2)19(16)12-21(27)24(17,18)3/h13-21,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15+,16+,17-,18+,19+,20?,21+,23+,24-/m1/s1

InChIKey

DAKYVYUAVGJDRK-XQZHVYADSA-N

Smiles

C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(C(C[C@H](C4)O)O)C)O)C