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Substance Name: 3,4-Pentadienoyl-coenzyme A
RN: 84061-72-3
InChIKey: HIIKPJHXYKDQAS-ZMHDXICWSA-N

Note

  • Acyl-CoA dehydrogenase 'suicide' inhibitor.

Molecular Weight

  • 847.622
 
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Names and Synonyms

Name of Substance

  • 3,4-Pentadienoyl-coenzyme A

Synonyms

  • 3,4-Pentadienoyl-coa
  • Coenzyme A, 3,4-pentadienoyl-

Systematic Name

  • Coenzyme A, 8-chloro-N,N-dimethyl-6-phenyl-, (2S-(1(R*(R*)),2alpha,3abeta,7abeta))-

Registry Numbers

CAS Registry Number

  • 84061-72-3

System Generated Number

  • 0084061723

Structure Descriptors

InChI

1S/C26H40N7O17P3S/c1-4-5-6-17(35)54-10-9-28-16(34)7-8-29-24(38)21(37)26(2,3)12-47-53(44,45)50-52(42,43)46-11-15-20(49-51(39,40)41)19(36)25(48-15)33-14-32-18-22(27)30-13-31-23(18)33/h5,13-15,19-21,25,36-37H,1,6-12H2,2-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21+,25-/m1/s1

InChIKey

HIIKPJHXYKDQAS-ZMHDXICWSA-N

Smiles

S(C(CC=C=C)=O)CCNC(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