3-Phenylpropanoyl-Coenzyme A (

正式名称为S-benzenepropanoate coenzyme A, sodium salt。别名为3-Phenylpropanoyl-CoA、3-Phenylpropionyl-CoA、3-Phenylpropionyl-Coenzyme A。分子式为C30H44N7O17P3S•XNa。分子量为899.7。纯度≥90%。制剂（可按要求更改配方）为固体。其SMILES为：O[C@H]([C@@H]1O[P](O)(O)=O)[C@@H](O[C@@H]1CO[P](O[P](OCC(C)(C)[C@@H](O)C(NCCC(NCCSC(CCC2=CC=CC=C2)=O)=O)=O)(O)=O)(O)=O)N3C4=NC=NC(N)=C4N=C3.[Na]，InChI代码为：InChI=1S/C30H44N7O17P3S.Na/c1-30(2,25(41)28(42)33-11-10-20(38)32-12-13-58-21(39)9-8-18-6-4-3-5-7-18)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37;/h3-7,16-17,19,23-25,29,40-41H,8-15H2,1-2H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45);/t19-,23-,24-,25+,29-;/m1./s1，InChI密钥为：JQNRMSBLNRRFRZ-GXEYHGSNSA-N。