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Substance Name: Coenzyme A disulfide
RN: 31664-36-5
InChIKey: YAISMNQCMHVVLO-ODFVJXNFSA-N

Note

  • The normally oxidized form of Co A.

Molecular Formula

  • C42-H70-N14-O32-P6-S2

Molecular Weight

  • 1533.06
 
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Names and Synonyms

Name of Substance

  • Coenzyme A disulfide

Synonym

  • Coa disulfide

Systematic Name

  • Coenzyme A disulfide

Registry Numbers

CAS Registry Number

  • 31664-36-5

System Generated Number

  • 0031664365

Structure Descriptors

InChI

1S/C42H70N14O32P6S2/c1-41(2,15-81-93(75,76)87-91(71,72)79-13-21-29(85-89(65,66)67)27(59)39(83-21)55-19-53-25-33(43)49-17-51-35(25)55)31(61)37(63)47-7-5-23(57)45-9-11-95-96-12-10-46-24(58)6-8-48-38(64)32(62)42(3,4)16-82-94(77,78)88-92(73,74)80-14-22-30(86-90(68,69)70)28(60)40(84-22)56-20-54-26-34(44)50-18-52-36(26)56/h17-22,27-32,39-40,59-62H,5-16H2,1-4H3,(H,45,57)(H,46,58)(H,47,63)(H,48,64)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H2,43,49,51)(H2,44,50,52)(H2,65,66,67)(H2,68,69,70)/t21-,22-,27-,28-,29-,30-,31+,32+,39-,40-/m1/s1

InChIKey

YAISMNQCMHVVLO-ODFVJXNFSA-N

Smiles

OP(=O)(O[C@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc23)O[C@@H]1CO[P@@](O[P@@](OCC([C@H](C(NCCC(NCCSSCCNC(CCNC([C@@H](C(CO[P@@](O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@@H](O)[C@@H]1OP(O)(O)=O)(=O)O)(C)C)O)=O)=O)=O)=O)O)(C)C)(O)=O)(O)=O)O