glutaconyl-CoA

Molecular Formula: C₂₆H₃₉N₇O₁₉P₃S^-

InChI: InChI=1/C26H40N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h3,5,12-14,19-21,25,38-39H,4,6-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-1/b5-3+/t14-,19-,20-,21+,25-/m1/s1/fC26H39N7O19P3S/h28-29,41-42,44,46H,27H2/q-1

InChIKey: InChIKey=URTLOTISFJPPOU-SMCFCWTFDF
SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)C=CCC(=O)[O-])O

Names:
    c0227
    glutaconyl-CoA
    (E)-4-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethylsulfanylcarbonyl]but-3-enoate

Registries:
    PubChem CID 9543049
    PubChem ID 14709119