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Substance Name: Methyl deoxycholate
RN: 3245-38-3
UNII: H1C2TVP7AQ
InChIKey: ZHUOOEGSSFNTNP-JMKDMENQSA-N

Molecular Formula

  • C25-H42-O4

Molecular Weight

  • 406.6028
 
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Names and Synonyms

Name of Substance

  • Methyl deoxycholate

Synonyms

  • EINECS 221-819-1
  • Methyl 7-deoxycholate
  • NSC 22957
  • UNII-H1C2TVP7AQ

Systematic Names

  • Cholan-24-oic acid, 3,12-dihydroxy-, methyl ester, (3alpha,5beta,12alpha)- (9CI)
  • Methyl 3-alpha,12-alpha-dihydroxy-5-beta-cholan-24-oate

Registry Numbers

CAS Registry Number

  • 3245-38-3

FDA UNII

  • H1C2TVP7AQ

System Generated Number

  • 0003245383

Structure Descriptors

InChI

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

InChIKey

ZHUOOEGSSFNTNP-JMKDMENQSA-N

Smiles

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