S-Benzoate-CoenzymeA

Molecular Formula: C₂₈H₄₀N₇O₁₇P₃S

InChI: InChI=1/C28H40N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h3-7,14-15,17,20-22,26,37-38H,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22+,26-/m1/s1/f/h30-31,41-42,44,46H,29H2

InChIKey: InChIKey=VEVJTUNLALKRNO-RVXHXRGRDE
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)c4ccccc4

Names:
    Benzoyl-coa
    Benzoyl-CoA
    benzoyl-CoA
    Benzoyl-CoenzymeA
    benzoyl-S-CoA
    c0119
    S-Benzoate coenzyme A
    S-Benzoate-CoenzymeA
    [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-3-[2-(2-benzoylsulfanylethylcarbamoyl)ethylcarbamoyl]-3-hydroxy-2,2-dimethyl-propoxy]-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-oxolan-3-yl]oxyphosphonic acid

Registries:
    PubChem CID 9543169
    ChEBI 15515
    Kegg C00512
    PubChem ID 14709490
    PubChem ID 3795
    UM-BBD c0119