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Substance Name: EINECS 276-152-9
RN: 71888-65-8
InChIKey: INUNJJPVOADBDW-BLWFZQSYSA-L

Molecular Formula

  • C24-H40-O4.1/2Mg

Molecular Weight

  • 891.602
 
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Names and Synonyms

Results Name

  • EINECS 276-152-9

Name of Substance

  • Magnesium deoxycholate

Synonym

  • EINECS 276-152-9

Systematic Names

  • Cholan-24-oic acid, 3,12-dihydroxy-, magnesium salt (2:1), (3alpha,5beta,12alpha)-
  • Magnesium bis((3alpha,5beta,12alpha)-3,12-dihydroxycholan-24-oate)

Registry Numbers

CAS Registry Number

  • 71888-65-8

Other Registry Number

  • 212505-51-6

Related Registry Number

  • 83-44-3 (Parent)

System Generated Number

  • 0071888658

Molecular Formulas

Molecular Formula

  • C24-H40-O4.1/2Mg

Molecular Formula Fragments

  • C24-H40-O4
  • COMPONENT
  • Mg

Structure Descriptors

InChI

1S/2C27H46O4.Mg/c2*1-17(7-8-22(30)31)20-11-14-25(4)24(3)13-9-18-15-19(28)10-12-23(18,2)26(24,5)16-21(29)27(20,25)6;/h2*17-21,28-29H,7-16H2,1-6H3,(H,30,31);/q;;+2/p-2/t2*17-,18-,19-,20-,21+,23+,24+,25+,26-,27+;/m11./s1

InChIKey

INUNJJPVOADBDW-BLWFZQSYSA-L

Smiles

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