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Substance Name: 2-Methylacetoacetyl-coenzyme A
RN: 6712-01-2
InChIKey: NHNODHRSCRALBF-NQNBQJKNSA-N

Molecular Weight

  • 865.637
 
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Names and Synonyms

Name of Substance

  • 2-Methylacetoacetyl-coenzyme A

Synonyms

  • 2-Methylacetoacetyl-coa
  • Coenzyme A, 2-methylacetoacetyl-

Systematic Name

  • Coenzyme A, S-(2-methyl-3-oxobutanoate)

Registry Numbers

CAS Registry Number

  • 6712-01-2

System Generated Number

  • 0006712012

Structure Descriptors

InChI

1S/C26H42N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-13,15,18-20,24,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t13?,15-,18-,19-,20+,24-/m1/s1

InChIKey

NHNODHRSCRALBF-NQNBQJKNSA-N

Smiles

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