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Substance Name: 4-Coumaroyl-coenzyme A
RN: 119785-99-8
InChIKey: DMZOKBALNZWDKI-MATMFAIHSA-N

Molecular Formula

  • C30-H42-N7-O18-P3-S

Molecular Weight

  • 913.681
 
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Names and Synonyms

Name of Substance

  • 4-Coumaroyl-coenzyme A

Synonyms

  • 4-Coumaroyl-coa
  • Coenzyme A, 4-coumaroyl-

Systematic Name

  • Coenzyme A, S-(3-(4-hydroxyphenyl)-2-propenoate), (E)-

Registry Numbers

CAS Registry Number

  • 119785-99-8

System Generated Number

  • 0119785998

Structure Descriptors

InChI

1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-10-9-20(39)32-11-12-59-21(40)8-5-17-3-6-18(38)7-4-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-8,15-16,19,23-25,29,38,41-42H,9-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/b8-5+/t19-,23-,24-,25+,29-/m1/s1

InChIKey

DMZOKBALNZWDKI-MATMFAIHSA-N

Smiles

c1(ccc(cc1)O)\C=C\C(SCCNC(CCNC([C@@H](C(CO[P@@](O)(=O)O[P@@](=O)(O)OC[C@@H]1[C@@H](OP(O)(=O)O)[C@@H](O)[C@@H](O1)n1cnc2c1ncnc2N)(C)C)O)=O)=O)=O