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Substance Name: Cholestane-3,7,12,26,27-pentol
RN: 2952-70-7
InChIKey: JNMALBXXJSWZQY-BBBUMGABSA-N

Note

  • Bile alcohol found in urine.

Molecular Formula

  • C27-H48-O5

Molecular Weight

  • 452.671
 
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Names and Synonyms

Name of Substance

  • Cholestane-3,7,12,26,27-pentol

Synonym

  • 5beta-Cholestane-3alpha,7-alpha,12alpha,26,27-pentol

Systematic Name

  • Cholestane-3,7,12,26,27-pentol, (3alpha,5alpha,7alpha,12alpha)-

Registry Numbers

CAS Registry Number

  • 2952-70-7

System Generated Number

  • 0002952707

Structure Descriptors

InChI

1S/C27H48O5/c1-16(5-4-6-17(14-28)15-29)20-7-8-21-25-22(13-24(32)27(20,21)3)26(2)10-9-19(30)11-18(26)12-23(25)31/h16-25,28-32H,4-15H2,1-3H3/t16-,18-,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1

InChIKey

JNMALBXXJSWZQY-BBBUMGABSA-N

Smiles

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