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Substance Name: 4-Chlorobenzoyl coenzyme A
RN: 117380-98-0
InChIKey: DEPSOKCZMQPCBI-TYHXJLICSA-N

Molecular Formula

  • C28-H39-Cl-N7-O17-P3-S

Molecular Weight

  • 906.0891
 
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Names and Synonyms

Name of Substance

  • 4-Chlorobenzoyl coenzyme A

Synonyms

  • 4-Cba-coa
  • 4-Chlorobenzoyl coa

Systematic Name

  • Coenzyme A, S-(4-chlorobenzoate)

Registry Numbers

CAS Registry Number

  • 117380-98-0

System Generated Number

  • 0117380980

Structure Descriptors

InChI

1S/C28H39ClN7O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-3-5-16(29)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1

InChIKey

DEPSOKCZMQPCBI-TYHXJLICSA-N

Smiles

CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)c4ccc(cc4)Cl)O