Coenzyme A, S-(3-oxohexanoate)

Molecular Formula: C₂₇H₄₄N₇O₁₈P₃S

InChI: InChI=1/C27H44N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-14,16,20-22,26,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t16-,20-,21-,22+,26-/m1/s1/f/h29-30,41-42,44,46H,28H2

InChIKey: InChIKey=NFOYYXQAVVYWKV-LQXCZCGCDD
SMILES: CCCC(=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 19774-86-8

Names:
    CHEBI:27648
    Coenzyme A, S-(3-oxohexanoate)
    19774-86-8
    3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxohexanoyl)sulfanyl]ethyl
    3-ketohexanoyl-CoA
    3-Ketohexanoyl-CoA
    3-Ketohexanoyl-coenzyme A
    3-Oxohexanoyl-CoA
    3-oxohexanoyl-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-oxohexanoylsulfanyl)ethylcarbamoyl]ethylcarbamoyl]propoxy]phosphoryl]oxy-phosphoryl]oxymethyl]oxolan-3-yl]oxyphosphonic acid

Registries:
    PubChem CID 3082152
    CAS 19774-86-8 (from NIST)
    ChEBI 27648
    Kegg C05269
    PubChem ID 7656
    PubChem ID 8144479