Mol:FL3FADGS0008
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 42 46 0 0 0 0 0 0 0 0999 V2000 -0.8185 -1.0426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8185 -1.8523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1173 -2.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5837 -1.8523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5837 -1.0426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1173 -0.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2849 -2.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9861 -1.8523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9861 -1.0426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2849 -0.6379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2849 -3.0936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6870 -0.6380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4015 -1.0505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1161 -0.6380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1161 0.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4015 0.5996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6870 0.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1173 -3.0651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8308 0.5997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5182 -0.6388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5632 2.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1672 1.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7442 1.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7442 0.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1401 0.7853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5632 1.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6374 3.0936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1452 2.6749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2727 0.2772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3175 1.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3192 1.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8308 0.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8305 0.3184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7789 0.8570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3175 1.9601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3192 1.9397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2992 0.9299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3886 1.9519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2611 2.2038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4753 1.5444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4015 1.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0053 2.7531 0.0000 C 0 0 0 0 0 0 0 0 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 6 1 2 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 7 11 2 0 0 0 0 9 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 3 18 1 0 0 0 0 19 15 1 0 0 0 0 1 20 1 0 0 0 0 21 22 1 1 0 0 0 22 23 1 1 0 0 0 24 23 1 1 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 21 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 24 20 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 1 0 0 0 34 33 1 1 0 0 0 34 30 1 0 0 0 0 30 35 1 0 0 0 0 34 29 1 0 0 0 0 31 36 1 0 0 0 0 37 38 1 0 0 0 0 31 37 1 0 0 0 0 39 40 1 0 0 0 0 26 39 1 0 0 0 0 41 42 1 0 0 0 0 16 41 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 37 38 M SBL 1 1 42 M SMT 1 CH2OH M SBV 1 42 -0.0200 0.5171 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 39 40 M SBL 2 1 44 M SMT 2 CH2OH M SBV 2 44 -0.3020 -0.6764 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 41 42 M SBL 3 1 46 M SMT 3 OCH3 M SBV 3 46 0.0000 -0.7212 S SKP 5 ID FL3FADGS0008 FORMULA C27H30O15 EXACTMASS 594.15847029 AVERAGEMASS 594.5181 SMILES O(C(c(c5)cc(OC)c(c5)O)=4)c(c1C(=O)C4)cc(OC(O2)C(OC(O3)C(O)C(O)(C3)CO)C(O)C(C(CO)2)O)cc1O M END
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