Mol:BMCCCC--f026
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 36 40 0 0 0 0 0 0 0 0999 V2000 -0.3917 -3.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3917 -3.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2579 -4.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9157 -3.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9157 -3.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2579 -2.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5642 -2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2162 -3.0755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8502 -2.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5629 -1.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2084 -1.5768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2244 -0.8011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5068 -0.8134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5117 -1.5683 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8604 -1.9499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5003 -3.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1492 -2.6926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8008 -3.0664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4519 -2.6947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4462 -1.9414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7946 -1.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1487 -1.9471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0214 -0.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7880 -0.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1575 -0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9071 -0.9585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2867 -0.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9173 0.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1682 0.3496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1117 -0.2924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7021 -0.2628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9500 -0.2625 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2000 -0.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9501 0.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9478 -1.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0430 -4.2094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 10 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 15 1 0 0 0 0 11 10 1 0 0 0 0 5 7 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 11 1 0 0 0 0 12 13 2 0 0 0 0 9 16 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 16 17 1 0 0 0 0 13 23 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 23 24 1 0 0 0 0 27 30 1 0 0 0 0 12 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 32 35 2 0 0 0 0 2 36 1 0 0 0 0 S SKP 7 ID BMCCCC--f026 NAME Luciferyl sulfate FORMULA C26H21N3O6S EXACTMASS 503.1151 AVERAGEMASS 503.5275 SMILES C(=C(c(c5)ccc(O)c5)3)n(c(C(Cc(c4)cccc4)=N3)1)c(OS(O)(=O)=O)c(Cc(c2)ccc(c2)O)n1 KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C02555 M END