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Substance Name: Caffeoyl-coenzyme A
RN: 53034-79-0
InChIKey: QHRGJMIMHCLHRG-GQCTYLIASA-N

Molecular Weight

  • 929.68
 
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Names and Synonyms

Name of Substance

  • Caffeoyl-coenzyme A

Synonyms

  • Caffeoyl-coa
  • Coenzyme A, caffeoyl-

Systematic Name

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

Registry Numbers

CAS Registry Number

  • 53034-79-0

System Generated Number

  • 0053034790

Structure Descriptors

InChI

1S/C30H42N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)6-4-16-3-5-17(38)18(39)11-16)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,11,14-15,19,23-25,29,38-39,42-43H,7-10,12-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/b6-4+

InChIKey

QHRGJMIMHCLHRG-GQCTYLIASA-N

Smiles

C(=O)(SCCNC(CCNC([C@@H](C(CO[P@@](O[P@@](OC[C@@H]1O[C@@H](n2cnc3c(ncnc23)N)[C@@H](O)[C@@H]1OP(O)(=O)O)(=O)O)(=O)O)(C)C)O)=O)=O)\C=C\c1cc(c(cc1)O)O