(3S)-Citryl-CoA

Molecular Formula: C₂₇H₄₂N₇O₂₂P₃S

InChI: InChI=1/C27H42N7O22P3S/c1-26(2,20(40)23(41)30-4-3-14(35)29-5-6-60-16(38)8-27(44,25(42)43)7-15(36)37)10-53-59(50,51)56-58(48,49)52-9-13-19(55-57(45,46)47)18(39)24(54-13)34-12-33-17-21(28)31-11-32-22(17)34/h11-13,18-20,24,39-40,44H,3-10H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,42,43)(H,48,49)(H,50,51)(H2,28,31,32)(H2,45,46,47)/t13-,18-,19-,20?,24-,27?/m1/s1/f/h29-30,36,42,45-46,48,50H,28H2

InChIKey: InChIKey=IHVFHZGGMJDGGZ-YMAZNCDSDP
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)CC(CC(=O)O)(C(=O)O)O)O

Names:
    C00566
    (3S)-Citryl-CoA
    2-[2-[3-[[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]ethylsulfanylcarbonylmethyl]-2-hydroxy-butanedioic acid

Registries:
    PubChem CID 439266
    PubChem ID 3845