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

Molecular Formula: C₂₆H₄₂N₇O₁₈P₃S

InChI: InChI=1/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)/f/h28-29,40-41,43,45H,27H2

InChIKey: InChIKey=NHNODHRSCRALBF-XITYUZFJCY
SMILES: CC(C(=O)C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O

Names:
    Coenzyme A, S-(2-methyl-3-oxobutanoate)
    2-methylacetoacetyl coenzyme A
    2-methylaceto-acetyl-CoA
    2-METHYL-ACETO-ACETYL-COA
    2-methyl-3-acetoacetyl-CoA
    6712-01-2
    [5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[3-hydroxy-2,2-dimethyl-3-[2-[2-(2-methyl-3-oxo-butanoyl)sulfanylethylcarbamoyl]ethylcarbamoyl]propoxy]phosphoryl]oxy-phosphoryl]oxymethyl]oxolan-3-yl]oxyphosphonic acid

Registries:
    PubChem CID 53
    PubChem ID 1959