Mol:FL1AUNGS0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 39 42 0 0 0 0 0 0 0 0999 V2000 -0.0354 0.8356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0354 1.4351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5546 1.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0738 1.4351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0738 0.8356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5546 0.5358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5348 0.6503 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8872 1.1353 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5348 1.6204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5930 1.7349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4745 1.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7673 1.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4027 1.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7204 2.1929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4027 2.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7673 2.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4496 2.1929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7204 3.2933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7241 -0.0314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7741 -0.9299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0418 -0.4663 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5270 -0.6134 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0092 -0.4663 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2586 -0.9299 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2562 -0.7828 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9717 -0.7388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2643 -0.2746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5916 -1.3131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2130 -1.5989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1134 -2.1644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1200 -2.5688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7652 -2.1644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0911 -2.7289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7428 -2.7289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0245 -2.2409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0687 -3.2933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7204 -3.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0418 -0.4663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0418 -0.4663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 2 1 0 0 0 0 4 10 1 0 0 0 0 8 11 1 6 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 15 18 1 0 0 0 0 21 20 1 1 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 1 0 0 0 25 20 1 1 0 0 0 24 26 1 0 0 0 0 23 27 1 0 0 0 0 25 28 1 0 0 0 0 19 22 1 0 0 0 0 28 29 1 0 0 0 0 7 19 1 1 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 21 38 1 0 0 0 0 38 39 1 0 0 0 0 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 38 39 M SBL 2 1 41 M SMT 2 OCH3 M SVB 2 41 1.1706 -0.6725 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 36 37 M SBL 1 1 39 M SMT 1 OCH3 M SVB 1 39 -2.0687 -3.2933 S SKP 8 ID FL1AUNGS0002 KNApSAcK_ID C00008063 NAME Ambofuracin CAS_RN 82358-50-7 FORMULA C27H32O12 EXACTMASS 548.189376488 AVERAGEMASS 548.5357799999999 SMILES c(c34)(ccc(c4)O)[C@@H]([C@H](O3)Cc(c2)ccc(O)c2)OC([C@H]1OC)C(O)[C@@H]([C@H](COC(CCC(=O)OC)=O)O1)O M END