Coenzyme A, S-(4-hydroxybenzoate)

Molecular Formula: C₂₈H₄₀N₇O₁₈P₃S

InChI: InChI=1/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-3-5-16(36)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-6,13-14,17,20-22,26,36,38-39H,7-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1/f/h30-31,42-43,45,47H,29H2

InChIKey: InChIKey=LTVXPVBFJBTNIJ-FZLCGISXDT
SMILES: CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c4ccc(O)cc4

Names:
    Coenzyme A, S-(4-hydroxybenzoate)
    c0124
    4-hydroxybenzoyl CoA
    4-hydroxybenzoyl-CoA
    4-Hydroxybenzoyl-CoA
    4-hydroxybenzoyl-CoA
    4-Hydroxybenzoyl-CoA
    4-Hydroxybenzoyl-coa
    4-hydroxybenzoyl-CoA
    4-Hydroxybenzoyl-coenzyme A
    [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[(3R)-3-hydroxy-3-[2-[2-(4-hydroxybenzoyl)sulfanylethylcarbamoyl]ethylcarbamoyl]-2,2-dimethyl-propoxy]phosphoryl]oxy-phosphoryl]oxymethyl]oxolan-3-yl]oxyphosphonic acid

Registries:
    PubChem CID 168718
    ChEBI 15500
    Kegg C02949
    PubChem ID 14709733
    PubChem ID 5868
    UM-BBD c0124