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Substance Name: 3,6-Dihydroxy-6-methylcholanoic acid
RN: 123202-27-7
InChIKey: WAUIOEWDALWOPQ-NKJSALJZSA-N

Note

  • Bile acid analog.

Molecular Formula

  • C25-H42-O4

Molecular Weight

  • 406.6028
 
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Names and Synonyms

Name of Substance

  • 3,6-Dihydroxy-6-methylcholanoic acid

Synonyms

  • (3alpha,5beta,6alpha)-3,6-Dihydroxy-6-methylcholan-24-oic acid
  • 6-Me-Hdca
  • 6-Methylhyodeoxycholic acid
  • 6-Mhdc

Systematic Name

  • Cholan-24-oic acid, 3,6-dihydroxy-6-methyl-, (3alpha,5beta,6alpha)-

Registry Numbers

CAS Registry Number

  • 123202-27-7

System Generated Number

  • 0123202277

Structure Descriptors

InChI

1S/C25H42O4/c1-15(5-8-22(27)28)18-6-7-19-17-14-25(4,29)21-13-16(26)9-11-24(21,3)20(17)10-12-23(18,19)2/h15-21,26,29H,5-14H2,1-4H3,(H,27,28)/t15-,16-,17+,18-,19+,20+,21-,23-,24-,25+/m1/s1

InChIKey

WAUIOEWDALWOPQ-NKJSALJZSA-N

Smiles

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