3-methylbenzoyl-CoA

Properties Image Occurences in reactions MNX_ID MNXM14589 #reac in my sandbox 0 in MNXref (generic) 1 in models (compartimentalized) 0 formula C29H38N7O17P3S charge -4 mass 881.12797 reference metacycM:3-METHYLBENZOYL-COA InChIKey BNTJLEDGDXBMSM-SXQYHYLKSA-J InChI InChI=1S/C29H42N7O17P3S/c1-16-5-4-6-17(11-16)28(41)57-10-9-31-19(37)7-8-32-26(40)23(39)29(2,3)13-50-56(47,48)53-55(45,46)49-12-18-22(52-54(42,43)44)21(38)27(51-18)36-15-35-20-24(30)33-14-34-25(20)36/h4-6,11,14-15,18,21-23,27,38-39H,7-10,12-13H2,1-3H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/t18-,21-,22-,23+,27-/m1/s1 SMILES Cc1cccc(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)([O-])[O-])c1

Parent-child relations graph

Deprecated MNXref IDs graph