acetoacetyl-CoA

Molecular Formula: C₂₅H₄₀N₇O₁₈P₃S

InChI: InChI=1/C25H40N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t14-,18-,19-,20+,24-/m1/s1/f/h27-28,39-40,42,44H,26H2

InChIKey: InChIKey=OJFDKHTZOUZBOS-OPXWKKDTDE
SMILES: CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23

CAS number 1420-36-6

Names:
    Acetoacetyl coenzyme A
    Acetoacetyl-CoA
    acetoacetyl-CoA
    Acetoacetyl-CoA
    acetoacetyl-CoA
    3-Acetoacetyl-CoA
    3-acetoacetyl-CoA
    3-Acetoacetyl-CoA
    [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[(3R)-3-hydroxy-2,2-dimethyl-3-[2-[2-(3-oxobutanoylsulfanyl)ethylcarbamoyl]ethylcarbamoyl]propoxy]phosphoryl]oxy-phosphoryl]oxymethyl]oxolan-3-yl]oxyphosphonic acid

Registries:
    PubChem CID 92153
    CAS 1420-36-6 (from NIST)
    ChEBI 15345
    Kegg C00332
    PubChem ID 11100811
    PubChem ID 3626
    UM-BBD c0229