Ketcher 12222109252D 1 1.00000 0.00000 0 57 60 0 0 0 999 V2000 32.0864 -2.7093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2783 -2.1221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.7778 -3.6593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4700 -2.7093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7788 -3.6593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3650 -4.4676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9181 -7.6026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8175 -8.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0528 -8.1021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.1877 -7.6026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3226 -8.1021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0871 -6.1041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1877 -6.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0871 -5.1051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.3570 -5.1051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2219 -4.6054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9524 -3.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5876 -2.2419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0871 -3.1069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5868 -2.2419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2219 -3.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3568 -3.1069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8175 -3.1069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.8155 -3.1069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.8135 -3.1069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.8165 -2.1080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.8165 -4.1059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.8144 -2.1080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.8144 -4.1059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.8165 -3.1069 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 27.8144 -3.1069 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 29.5199 -2.4006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1915 -4.4676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.1925 -5.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.1905 -5.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.1915 -5.4667 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 30.1915 -6.4657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.0366 -2.4006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.7792 -3.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4430 -1.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6441 -2.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7792 -4.0680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.4365 -1.5924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.5093 -3.0689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6443 -4.5674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5093 -4.0679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.3744 -2.5694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6827 -7.6026 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 26.5479 -9.1011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.5479 -8.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5469 -8.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0453 -8.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0452 -7.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0462 -7.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0463 -8.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5448 -8.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5462 -6.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 1 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 3 1 0 0 0 3 6 1 6 0 0 4 32 1 1 0 0 5 4 1 0 0 0 5 33 1 6 0 0 9 7 1 0 0 0 7 8 1 0 0 0 8 48 1 0 0 0 10 9 1 0 0 0 13 10 1 0 0 0 10 11 2 0 0 0 12 14 1 0 0 0 13 12 1 0 0 0 16 14 1 0 0 0 16 15 2 0 0 0 16 21 1 0 0 0 19 17 1 0 0 0 17 23 1 0 0 0 19 18 1 0 0 0 21 19 1 0 0 0 19 20 1 0 0 0 21 22 1 6 0 0 23 30 1 0 0 0 30 24 1 0 0 0 24 31 1 0 0 0 31 25 1 0 0 0 32 25 1 0 0 0 30 26 2 0 0 0 30 27 1 0 0 0 31 28 2 0 0 0 31 29 1 0 0 0 33 36 1 0 0 0 36 34 1 0 0 0 36 35 1 0 0 0 36 37 2 0 0 0 39 38 1 0 0 0 40 38 1 0 0 0 41 39 2 0 0 0 42 39 1 0 0 0 43 40 2 0 0 0 44 41 1 0 0 0 43 41 1 0 0 0 45 42 2 0 0 0 46 44 2 0 0 0 47 44 1 0 0 0 46 45 1 0 0 0 48 50 1 0 0 0 50 49 2 0 0 0 50 51 1 0 0 0 54 51 2 0 0 0 51 55 1 0 0 0 52 56 1 0 0 0 52 55 2 0 0 0 56 53 2 0 0 0 53 54 1 0 0 0 54 57 1 0 0 0 M CHG 4 27 -1 29 -1 34 -1 35 -1 M END > CHEBI:188502 > 2-methylbenzoyl-CoA(4-) > Tetraanion of 2-methylbenzoyl-CoA (o-tolyl-CoA) arising from deprotonation of phosphate and diphosphate functions. > 2 > o-tolyl-CoA(4-); o-methylbenzoyl-CoA(4-); 2-methylbenzoyl-CoA > C29H38N7O17P3S > 881.640 > 881.12797 > -4 > [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C4=C(C=CC=C4)C)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O > InChI=1S/C29H42N7O17P3S/c1-16-6-4-5-7-17(16)28(41)57-11-10-31-19(37)8-9-32-26(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/h4-7,14-15,18,21-23,27,38-39H,8-13H2,1-3H3,(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 > ATOBVMVSPXOGBP-SXQYHYLKSA-J $$$$