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Substance Name: 3-Sulfodeoxycholic acid
RN: 67030-48-2
InChIKey: ARGCPGOJOKCMSW-LLQZFEROSA-N

Molecular Formula

  • C24-H40-O7-S

Molecular Weight

  • 472.639
 
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Names and Synonyms

Name of Substance

  • 3-Sulfodeoxycholic acid

Synonym

  • 3alpha-Sulfooxy-12alpha-hydroxy-5beta-cholan-24-oic acid

Systematic Name

  • Cholan-24-oic acid, 12-hydroxy-3-(sulfooxy)-, (3alpha,5beta,12alpha)-

Registry Numbers

CAS Registry Number

  • 67030-48-2

System Generated Number

  • 0067030482

Structure Descriptors

InChI

1S/C24H40O7S/c1-14(4-9-22(26)27)18-7-8-19-17-6-5-15-12-16(31-32(28,29)30)10-11-23(15,2)20(17)13-21(25)24(18,19)3/h14-21,25H,4-13H2,1-3H3,(H,26,27)(H,28,29,30)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1

InChIKey

ARGCPGOJOKCMSW-LLQZFEROSA-N

Smiles

C1[C@H](C[C@H]2CC[C@H]3[C@@H]4CC[C@@H]([C@@H](CCC(=O)O)C)[C@@]4(C)[C@H](C[C@H]3[C@@]2(C1)C)O)OS(=O)(=O)O