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Substance Name: 4-Tolylacetyl-coenzyme A
RN: 124924-92-1
InChIKey: GOWLCGDSMBSDPX-FUEUKBNZSA-N

Molecular Formula

  • C30-H44-N7-O17-P3-S

Molecular Weight

  • 899.6976
 
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Names and Synonyms

Name of Substance

  • 4-Tolylacetyl-coenzyme A

Synonyms

  • 4-Tolylacetyl-coa
  • Coenzyme A, 4-tolylacetyl-
  • p-Tolylacetyl-coenzyme A

Systematic Name

  • Coenzyme A, S-(4-methylbenzeneacetate)

Registry Numbers

CAS Registry Number

  • 124924-92-1

System Generated Number

  • 0124924921

Structure Descriptors

InChI

1S/C30H44N7O17P3S/c1-17-4-6-18(7-5-17)12-21(39)58-11-10-32-20(38)8-9-33-28(42)25(41)30(2,3)14-51-57(48,49)54-56(46,47)50-13-19-24(53-55(43,44)45)23(40)29(52-19)37-16-36-22-26(31)34-15-35-27(22)37/h4-7,15-16,19,23-25,29,40-41H,8-14H2,1-3H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/t19-,23-,24-,25+,29-/m1/s1

InChIKey

GOWLCGDSMBSDPX-FUEUKBNZSA-N

Smiles

Cc1ccc(cc1)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)OP(=O)(O)O)O