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Substance Name: 2-Butynoyl-coenzyme A
RN: 6244-99-1
InChIKey: JVJMBGZQTGXPSX-CITAKDKDSA-N

Molecular Formula

  • C25-H38-N7-O17-P3-S

Molecular Weight

  • 833.595
 
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Names and Synonyms

Name of Substance

  • 2-Butynoyl-coenzyme A

Synonyms

  • 2-Butynoyl-coa
  • Coenzyme A, butynoyl-

Systematic Name

  • Coenzyme A, S-2-butynoate

Registry Numbers

CAS Registry Number

  • 6244-99-1

System Generated Number

  • 0006244991

Structure Descriptors

InChI

1S/C25H38N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,35-36H,6-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,18-,19-,20+,24-/m1/s1

InChIKey

JVJMBGZQTGXPSX-CITAKDKDSA-N

Smiles

OP(O[C@@H]1[C@H](O[C@H]([C@@H]1O)n1cnc2c(N)ncnc12)CO[P@@](=O)(O)O[P@@](=O)(O)OCC(C)(C)[C@H](C(NCCC(NCCSC(=O)C#CC)=O)=O)O)(O)=O