Mol:BMMCBZ2Pa012
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 57 60 0 0 1 0 0 0 0 0999 V2000 4.9344 -3.6269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2653 -2.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2872 -3.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 -4.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 -4.7859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6254 -4.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9126 -3.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2216 -4.7859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2506 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 23.2697 -2.8049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.4037 -2.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4037 -1.3049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.2697 -0.8049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1357 -1.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1357 -2.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8789 -0.6358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4721 0.2778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4776 0.1733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0018 -2.8049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.8085 0.9164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.0164 1.8946 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.1504 2.3946 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.4072 1.7254 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.4291 1.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9299 2.3013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0458 3.3891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8140 0.8119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7599 1.1902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8549 3.9769 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 23.4426 3.1678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2671 4.7859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.6639 4.5646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7818 1.3981 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 18.5739 0.4200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9897 2.3762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8037 1.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1345 0.8629 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 17.8777 0.1937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3914 1.5320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4654 0.1197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4872 0.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8181 -0.4155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5613 -1.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0750 0.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1490 -1.1587 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.1708 -0.9507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5017 -1.6939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5236 -1.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8544 -2.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8763 -2.0212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2071 -2.7644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2290 -2.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5599 -3.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5817 -3.0917 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14.4580 -2.1097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8618 0.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5673 -1.0702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 13 2 0 0 0 0 18 17 1 0 0 0 0 17 16 2 0 0 0 0 16 14 1 0 0 0 0 13 18 1 0 0 0 0 15 19 1 0 0 0 0 23 27 1 6 0 0 0 22 23 1 0 0 0 0 20 27 1 6 0 0 0 22 21 1 0 0 0 0 20 21 1 0 0 0 0 23 24 1 0 0 0 0 24 28 1 0 0 0 0 20 18 1 0 0 0 0 28 33 1 0 0 0 0 33 35 1 0 0 0 0 33 34 2 0 0 0 0 33 36 1 0 0 0 0 40 37 1 0 0 0 0 37 39 2 0 0 0 0 37 38 1 0 0 0 0 40 41 1 0 0 0 0 37 36 1 0 0 0 0 41 42 1 0 0 0 0 42 45 1 0 0 0 0 42 44 1 0 0 0 0 42 43 1 0 0 0 0 45 46 1 0 0 0 0 45 55 1 1 0 0 0 46 56 2 0 0 0 0 46 47 1 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 50 57 2 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 21 25 1 1 0 0 0 22 26 1 1 0 0 0 29 31 1 0 0 0 0 29 30 2 0 0 0 0 26 29 1 0 0 0 0 2 3 2 0 0 0 0 2 1 1 0 0 0 0 1 6 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 7 8 2 0 0 0 0 1 7 1 0 0 0 0 7 54 1 0 0 0 0 4 9 1 0 0 0 0 29 32 1 0 0 0 0 S SKP 7 ID BMMCBZ2Pa012 NAME 4-Chloro-benzoyl-CoA FORMULA C28H39ClN7O17P3S EXACTMASS 905.1024 AVERAGEMASS 906.0862 SMILES c(Cl)(c1)ccc(C(SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(OP(OC[C@H]([C@@H](OP(O)(O)=O)2)O[C@@H](n(c34)cnc3c(ncn4)N)[C@@H]2O)(O)=O)(O)=O)O)=O)c1 KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C06387 M END