Mol:BMMCBZ2Oa029
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 58 61 0 0 1 0 0 0 0 0999 V2000 3.9563 -2.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 -3.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 -4.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 -2.3485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2872 -2.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9344 -3.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3164 -4.5780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0074 -5.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2435 -4.0427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2916 -2.0617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.4255 -1.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4255 -0.5617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.2916 -0.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1576 -0.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1576 -1.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9007 0.1074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.4940 1.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4995 0.9164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.0236 -2.0617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.8303 1.6596 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.0382 2.6377 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.1722 3.1377 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.4291 2.4686 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.4509 2.6765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9518 3.0444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.0677 4.1322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8358 1.5550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7818 1.9333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8767 4.7200 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 22.4645 3.9110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2889 5.5290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6857 5.3078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8037 2.1412 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 17.5957 1.1631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0116 3.1194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8255 2.3492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1564 1.6060 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 16.8995 0.9369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4132 2.2751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4872 0.8629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5091 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8400 0.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5831 -0.3415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0968 0.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1708 -0.4155 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1927 -0.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5236 -0.9507 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5454 -0.7428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8763 -1.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8981 -1.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2290 -2.0212 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2509 -1.8133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5817 -2.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6036 -2.3485 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.4799 -1.3666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8837 0.7435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5891 -0.3270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 14 2 0 0 0 0 19 18 1 0 0 0 0 18 17 2 0 0 0 0 17 15 1 0 0 0 0 14 19 1 0 0 0 0 16 20 1 0 0 0 0 24 28 1 6 0 0 0 23 24 1 0 0 0 0 21 28 1 6 0 0 0 23 22 1 0 0 0 0 21 22 1 0 0 0 0 24 25 1 0 0 0 0 25 29 1 0 0 0 0 21 19 1 0 0 0 0 29 34 1 0 0 0 0 34 36 1 0 0 0 0 34 35 2 0 0 0 0 34 37 1 0 0 0 0 41 38 1 0 0 0 0 38 40 2 0 0 0 0 38 39 1 0 0 0 0 41 42 1 0 0 0 0 38 37 1 0 0 0 0 42 43 1 0 0 0 0 43 46 1 0 0 0 0 43 45 1 0 0 0 0 43 44 1 0 0 0 0 46 47 1 0 0 0 0 46 56 1 1 0 0 0 47 57 2 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 51 58 2 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 22 26 1 1 0 0 0 23 27 1 1 0 0 0 33 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 27 30 1 0 0 0 0 6 1 2 0 0 0 0 6 5 1 0 0 0 0 5 4 2 0 0 0 0 4 3 1 0 0 0 0 3 2 2 0 0 0 0 2 1 1 0 0 0 0 7 10 2 0 0 0 0 7 55 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 S SKP 6 ID BMMCBZ2Oa029 NAME N-Methyl-anthraniloyl-CoA FORMULA C29H43N8O17P3S EXACTMASS 900.1679 AVERAGEMASS 900.6827 SMILES C(C(=O)NCCSC(=O)c(c4NC)cccc4)CNC(=O)[C@@H](C(C)(C)COP(OP(OC[C@H]([C@@H](OP(O)(O)=O)1)O[C@@H](n(c23)cnc2c(ncn3)N)[C@@H]1O)(O)=O)(O)=O)O M END