4-(2'-Carboxyphenyl)-4-Oxobutyryl-Coenzyme A Ester
[CAS# 97226-61-4]

Identification

• Name: 4-(2'-Carboxyphenyl)-4-Oxobutyryl-Coenzyme A Ester
• Synonyms: 2-[4-[2-[3-[[4-[[[5-(6-Aminopurin-9-Yl)-4-Hydroxy-3-Phosphonooxy-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl]Oxy-Hydroxy-Phosphoryl]Oxy-2-Hydroxy-3,3-Dimethyl-Butanoyl]Amino]Propanoylamino]Ethylsulfanyl]-4-Oxo-Butanoyl]Benzoic Acid; 2-[4-[2-[[3-[[4-[[[
• Molecular Formula: C₃₂H₄₄N₇O₂₀P₃S
• Molecular Weight: 971.72
• CAS Registry Number: 97226-61-4
• SMILES: C1=NC(=C2C(=N1)[N](C=N2)C3C(C(O[P](O)(=O)O)C(O3)CO[P](O[P](=O)(OCC(C(O)C(NCCC(NCCSC(CCC(C4=C(C=CC=C4)C(=O)O)=O)=O)=O)=O)(C)C)O)(=O)O)O)N
• InChI: 1S/C32H44N7O20P3S/c1-32(2,26(44)29(45)35-10-9-21(41)34-11-12-63-22(42)8-7-19(40)17-5-3-4-6-18(17)31(46)47)14-56-62(53,54)59-61(51,52)55-13-20-25(58-60(48,49)50)24(43)30(57-20)39-16-38-23-27(33)36-15-37-28(23)39/h3-6,15-16,20,24-26,30,43-44H,7-14H2,1-2H3,(
• InChIKey: KVAQAPQXOXTRAE-UHFFFAOYSA-N

Properties

• Density: 1.822g/cm³ (Cal.)