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Substance Name: 3,7,12-Trihydroxycholestan-26-oyl-coa
RN: 57458-60-3
InChIKey: MNYDLIUNNOCPHG-SDCYZOLESA-N

Molecular Formula

  • C48-H80-N7-O20-P3-S

Molecular Weight

  • 1200.177
 
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Names and Synonyms

Name of Substance

  • 3,7,12-Trihydroxycholestan-26-oyl-coa

Synonyms

  • 3,7,12-Trihydroxy-5beta-cholestanoyl-CoA
  • 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oyl-coenzyme A
  • S-(3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxycholestane-26-thioate
  • Thca-CoA

Systematic Name

  • Cholestane-26-thioic acid, 3,7,12-trihydroxy-, S-ester with coenzyme A, (3alpha,5beta,7alpha,12alpha)-

Registry Numbers

CAS Registry Number

  • 57458-60-3

System Generated Number

  • 0057458603

Structure Descriptors

InChI

1S/C48H80N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/t25-,26?,27?,28?,29-,30+,31+,32?,33-,34?,36+,38-,39-,40+,44-,47+,48-/m1/s1

InChIKey

MNYDLIUNNOCPHG-SDCYZOLESA-N

Smiles

C[C@H](CCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O)[C@H]4CC[C@@H]5[C@@]4(C(C[C@H]6[C@H]5C(CC7[C@@]6(CCC(C7)O)C)O)O)C