Mol:FL3FADGS0005
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 34 37 0 0 0 0 0 0 0 0999 V2000 -0.6137 -0.8798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6137 -1.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0874 -2.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7883 -1.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7883 -0.8798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0874 -0.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4894 -2.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1905 -1.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1905 -0.8798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4894 -0.4751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4894 -2.8208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8913 -0.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6058 -0.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3203 -0.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3203 0.3499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6058 0.7624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8913 0.3499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0874 -2.9019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9697 0.7249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3133 -0.4759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2358 -0.5285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6748 -1.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8670 -0.9549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0875 -0.9464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6540 -0.3799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3606 -0.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9697 -0.7926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4448 -1.2098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1553 -1.4445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6058 1.4696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2095 2.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9963 -0.2144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6132 -0.2144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6994 0.3000 0.0000 O 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 16 30 1 0 0 0 0 32 34 1 0 0 0 0 32 33 2 0 0 0 0 26 32 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 30 31 M SBL 1 1 34 M SMT 1 OCH3 M SBV 1 34 0.0000 -0.7073 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 3 32 33 34 M SBL 2 1 37 M SMT 2 ^ COOH M SBV 2 37 0.6357 -0.5385 S SKP 5 ID FL3FADGS0005 FORMULA C22H20O12 EXACTMASS 476.095476104 AVERAGEMASS 476.387 SMILES c(c4O)(cc(cc4)C(O3)=CC(c(c23)c(cc(c2)OC(O1)C(O)C(C(O)C1C(O)=O)O)O)=O)OC M END
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