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Substance Name: 3,7,12-Trihydroxy-27-carboxymethylcholestan-26-oic acid
RN: 82583-52-6
InChIKey: CQHKNYMWDYUNDN-WDNAKNDTSA-N

Note

  • C-29 dicarboxylic bile acid in infants with coprostanic acidemia.

Molecular Weight

  • 508.6912
 
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Names and Synonyms

Name of Substance

  • 3,7,12-Trihydroxy-27-carboxymethylcholestan-26-oic acid

Synonyms

  • 3alpha,7alpha,12-alpha-Trihydroxy-27-carboxymethyl-5beta-cholestan-26-oic acid
  • 3alpha,7alpha,12alpha-Trihydroxy-27a,27b-dihomo-5beta-cholestane-26,27b-dioic acid
  • Thcmca

Systematic Name

  • Pentanedioic acid, 2-((3alpha,5beta,7alpha,12alpha)-2,7,12-trihydroxycholan-24-yl)-

Registry Numbers

CAS Registry Number

  • 82583-52-6

System Generated Number

  • 0082583526

Structure Descriptors

InChI

1S/C29H48O7/c1-16(5-4-6-17(27(35)36)7-10-25(33)34)20-8-9-21-26-22(15-24(32)29(20,21)3)28(2)12-11-19(30)13-18(28)14-23(26)31/h16-24,26,30-32H,4-15H2,1-3H3,(H,33,34)(H,35,36)/t16-,17?,18+,19-,20-,21+,22+,23-,24+,26+,28+,29-/m1/s1

InChIKey

CQHKNYMWDYUNDN-WDNAKNDTSA-N

Smiles

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