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Substance Name: 12-Ketolithocholic acid
RN: 5130-29-0
UNII: 57668172Z5
InChIKey: CVNYHSDFZXHMMJ-VPUMZWJWSA-N

Molecular Formula

  • C24-H38-O4

Molecular Weight

  • 390.5602
 
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Names and Synonyms

Name of Substance

  • 12-Ketolithocholic acid

Synonyms

  • CCRIS 3990
  • UNII-57668172Z5

Systematic Names

  • 3alpha-Hydroxy-12-0X0-5beta-cholanoic acid
  • Cholan-24-oic acid, 3-hydroxy-12-oxo-, (3alpha,5beta)-

Registry Numbers

CAS Registry Number

  • 5130-29-0

FDA UNII

  • 57668172Z5

System Generated Number

  • 0005130290

Structure Descriptors

InChI

1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,23+,24-/m1/s1

InChIKey

CVNYHSDFZXHMMJ-VPUMZWJWSA-N

Smiles

[C@H]1(CC[C@]2([C@@H](C1)CC[C@H]1[C@@H]3CC[C@H]([C@@H](CCC(=O)O)C)[C@@]3(C)C(=O)C[C@H]21)C)O