2-Methylacetoacetyl coenzyme A

CAS Registry Number®

6712-01-2

CAS Name

2-Methylacetoacetyl coenzyme A

Molecular Formula

C26H42N7O18P3S

Molecular Mass

865.63

Cite this Page

2-Methylacetoacetyl coenzyme A.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=6712-01-2 (retrieved 2024-11-24) (CAS RN: 6712-01-2).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

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

InChIKey=NHNODHRSCRALBF-NQNBQJKNSA-N

SMILES

O[C@H]1[C@H](N2C=3C(N=C2)=C(N)N=CN3)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(C(C(C)=O)C)=O)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]1OP(=O)(O)O

Canonical SMILES

O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)(O)O)C(C(=O)C)C

Other Names for this Substance

  • Coenzyme A, S-(2-methyl-3-oxobutanoate)
  • Coenzyme A, S-2-methylacetoacetate
  • Acetoacetic acid, 2-methylthio-, S-ester with coenzyme A
  • 2-Methylacetoacetyl coenzyme A
  • 2-Methylacetoacetyl-coa

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