acetoacetyl-S-CoA

[1. Intermediate in the oxidation of fatty acids and in the formation of ketone bodies; also formed from two molecules of acetyl-CoA and in the degradation of ketogenic amino acids; major role is condensation with acetyl-CoA to form β-hydroxy-β-methylglutaryl-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)/f/h27-28,39-40,42,44H,26H2

InChIKey: InChIKey=OJFDKHTZOUZBOS-INCQCKRXCQ
SMILES: CC(=O)CC(=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:
    acetoacetyl-CoA
    acetoacetyl-S-CoA
    1420-36-6
    [5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[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 74
    PubChem ID 2090