Octanoyl-coenzyme A

Molecular Formula: C₂₉H₅₀N₇O₁₇P₃S

InChI: InChI=1/C29H50N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h16-18,22-24,28,39-40H,4-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,22-,23-,24+,28-/m1/s1/f/h31-32,42-43,45,47H,30H2

InChIKey: InChIKey=KQMZYOXOBSXMII-WXBBAMDSDG
SMILES: CCCCCCCC(=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 1264-52-4

Names:
    Coenzyme A, S-octanoate
    Octanoyl-CoA
    octanoyl-CoA
    Octanoyl-CoA
    Octanoyl-coa
    octanoyl-CoA
    Octanoyl-coenzyme A
    [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[(3R)-3-hydroxy-2,2-dimethyl-3-[2-(2-octanoylsulfanylethylcarbamoyl)ethylcarbamoyl]propoxy]phosphoryl]oxy-phosphoryl]oxymethyl]oxolan-3-yl]oxyphosphonic acid

Registries:
    PubChem CID 445344
    Beilstein =6562085
    CAS 1264-52-4 (from NIST)
    ChEBI 15533
    Kegg C01944
    PubChem ID 10299678
    PubChem ID 5048
    UM-BBD c0048