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Substance Name: Clofibric acid-coenzyme A
RN: 104732-21-0
InChIKey: YCMNRTMIKDPOSZ-VXAHOBLNSA-N

Note

  • Rat liver microsomal thioester metabolite.

Molecular Formula

  • C31-H45-Cl-N7-O18-P3-S

Molecular Weight

  • 964.169
 
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Names and Synonyms

Name of Substance

  • Clofibric acid-coenzyme A

Synonyms

  • Clofibric acid-coa
  • Clofibroyl-coa
  • Clofibroyl-coenzyme A
  • Coenzyme A, clofibric acid-
  • Coenzyme A, clofibroyl-

Systematic Name

  • Coenzyme A, S-(2-(4-chlorophenoxy)-2-methylpropanoate)

Registry Numbers

CAS Registry Number

  • 104732-21-0

System Generated Number

  • 0104732210

Structure Descriptors

InChI

1S/C31H45ClN7O18P3S/c1-30(2,24(42)27(43)35-10-9-20(40)34-11-12-61-29(44)31(3,4)55-18-7-5-17(32)6-8-18)14-53-60(50,51)57-59(48,49)52-13-19-23(56-58(45,46)47)22(41)28(54-19)39-16-38-21-25(33)36-15-37-26(21)39/h5-8,15-16,19,22-24,28,41-42H,9-14H2,1-4H3,(H,34,40)(H,35,43)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/t19-,22-,23-,24+,28-/m1/s1

InChIKey

YCMNRTMIKDPOSZ-VXAHOBLNSA-N

Smiles

O(c1ccc(Cl)cc1)C(C(SCCNC(CCNC([C@@H](C(CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(ncnc23)N)[C@@H](O)[C@@H]1OP(O)(O)=O)(C)C)O)=O)=O)=O)(C)C