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Substance Name: 3,7-Dihydroxychol-5-enoic acid
RN: 19246-13-0
InChIKey: PXHCARRJGFGPAC-YCBRVCGJSA-N

Note

  • Precursor of allochenodeoxycholic acid.

Molecular Formula

  • C24-H38-O4

Molecular Weight

  • 390.5602
 
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Names and Synonyms

Name of Substance

  • 3,7-Dihydroxychol-5-enoic acid

Synonyms

  • 3,7-Dihydroxychol-5-en-24-oic acid
  • 3beta,7alpha-Dihydroxychol-5-enoic acid
  • isoUDCA

Systematic Name

  • Chol-5-en-24-oic acid, 3,7-dihydroxy-, (3beta,7alpha)-

Registry Numbers

CAS Registry Number

  • 19246-13-0

System Generated Number

  • 0019246130

Structure Descriptors

InChI

1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h13-14,16-20,22,25-26H,4-12H2,1-3H3,(H,27,28)/t14-,16+,17-,18+,19+,20-,22+,23+,24-/m1/s1

InChIKey

PXHCARRJGFGPAC-YCBRVCGJSA-N

Smiles

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