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Substance Name: 3,7,12,22-Tetrahydroxycholestanoic acid
RN: 121569-59-3
InChIKey: MDFNVHMQCZHMCN-MJEQSDNOSA-N

Note

  • Found in urine of patient with Zellweger's syndrome.

Molecular Formula

  • C27-H46-O6

Molecular Weight

  • 466.654
 
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Names and Synonyms

Name of Substance

  • 3,7,12,22-Tetrahydroxycholestanoic acid

Synonyms

  • 3,7,12,22-THCA
  • 3alpha,7alpha,12alpha,22-Tetrahydroxy-5beta-cholestanoic acid

Systematic Name

  • Cholestan-26-oic acid, 3,7,12,22-tetrahydroxy-, (3alpha,5beta,7alpha,12alpha,22R)-

Registry Numbers

CAS Registry Number

  • 121569-59-3

System Generated Number

  • 0121569593

Structure Descriptors

InChI

1S/C27H46O6/c1-14(25(32)33)5-8-21(29)15(2)18-6-7-19-24-20(13-23(31)27(18,19)4)26(3)10-9-17(28)11-16(26)12-22(24)30/h14-24,28-31H,5-13H2,1-4H3,(H,32,33)/t14?,15-,16-,17+,18+,19-,20-,21+,22+,23-,24-,26-,27+/m0/s1

InChIKey

MDFNVHMQCZHMCN-MJEQSDNOSA-N

Smiles

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