3-methylbenzoyl-CoA
Chemical Formula:
C29H38N7O17P3S
Molecular Weight:
881.637 Daltons
Monoisotopic Mass:
885.1570731803 Daltons
SMILES:
CC4(=CC=CC(C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(OP(=O)(OCC1(C(OP([O-])(=O)[O-])C(O)C(O1)N3(C2(=C(C(N)=NC=N2)N=C3))))[O-])[O-])=C4)
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
InChIKey:
Databases
MetaCyc:
3-METHYLBENZOYL-COA
PubChem (CID):
90659229
Seed:
cpd22029
MetaNetX:
MNXM14589