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Substance Name: 7,12-Dihydroxy-3-oxocholanic acid
RN: 2304-89-4
InChIKey: OEKUSRBIIZNLHZ-DJDNIQJZSA-N

Note

  • Major degradation product from cholic acid by C.perfringens.

Molecular Formula

  • C24-H38-O5

Molecular Weight

  • 406.5592
 
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Names and Synonyms

Name of Substance

  • 7,12-Dihydroxy-3-oxocholanic acid

Synonyms

  • 3-Oxocholic acid
  • 7alpha,12alpha-Dihydroxy-3-oxo-cholanoic acid

Systematic Name

  • Cholan-24-oic acid, 7,12-dihydroxy-3-oxo-, (5beta,7alpha,12alpha)-

Registry Numbers

CAS Registry Number

  • 2304-89-4

System Generated Number

  • 0002304894

Structure Descriptors

InChI

1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-20,22,26-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1

InChIKey

OEKUSRBIIZNLHZ-DJDNIQJZSA-N

Smiles

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