Mol:BMFYS6CAa009
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 58 60 0 0 1 0 0 0 0 0999 V2000 6.9418 -3.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9637 -3.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2946 -4.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3164 -3.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 -4.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 -4.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2509 -4.4586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6036 -4.9938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.1132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3601 -3.4190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2989 -2.4776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.4329 -1.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4329 -0.9776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.2989 -0.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1650 -0.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1650 -1.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9081 -0.3084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.5014 0.6051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5069 0.5006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0310 -2.4776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.8377 1.2437 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.0456 2.2219 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.1796 2.7219 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.4365 2.0527 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.4583 2.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9592 2.6286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0751 3.7164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8432 1.1392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7892 1.5175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.8841 4.3042 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 24.4719 3.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2963 5.1132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.6931 4.8920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8110 1.7254 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 19.6031 0.7473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0190 2.7036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8329 1.9333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1638 1.1902 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 18.9069 0.5211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4206 1.8593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4946 0.4470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5165 0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8474 -0.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5905 -0.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1042 0.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1782 -0.8313 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.2001 -0.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5309 -1.3666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5528 -1.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8837 -1.9018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9055 -1.6939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2364 -2.4370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2582 -2.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5891 -2.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6110 -2.7644 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 15.4872 -1.7824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8911 0.3276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5965 -0.7428 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 39 2 0 0 0 0 38 40 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 44 1 0 0 0 0 43 45 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 31 30 1 0 0 0 0 30 32 1 0 0 0 0 30 33 2 0 0 0 0 27 30 1 0 0 0 0 5 4 1 0 0 0 0 6 10 1 0 0 0 0 6 9 2 0 0 0 0 5 6 1 0 0 0 0 4 3 1 0 0 0 0 3 2 1 0 0 0 0 3 8 2 0 0 0 0 1 7 2 0 0 0 0 2 1 1 0 0 0 0 1 55 1 0 0 0 0 S SKP 7 ID BMFYS6CAa009 NAME 3-Oxo-adipyl-CoA FORMULA C27H42N7O20P3S EXACTMASS 909.1418 AVERAGEMASS 909.6448 SMILES C([C@H](C(NCCC(NCCSC(CC(CCC(O)=O)=O)=O)=O)=O)O)(C)(C)COP(OP(OC[C@H]([C@@H](OP(O)(O)=O)3)O[C@H]([C@@H]3O)n(c21)cnc(c(N)ncn2)1)(O)=O)(O)=O KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C02232 M END