Mol:FL3FFCGS0005
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 44 48 0 0 0 0 0 0 0 0999 V2000 0.1970 0.9912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1970 0.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7937 -0.0968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3902 0.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3902 0.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7937 1.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9869 -0.0968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5836 0.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5836 0.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9869 1.2812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9869 -0.6339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1801 1.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7882 0.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3962 1.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3962 1.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7882 2.3344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1801 1.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7882 3.1329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7937 -0.7842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4020 1.3866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7937 2.0463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1492 2.5373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7774 1.0206 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0954 0.1203 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1133 0.5022 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1655 0.5124 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8541 1.2013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8575 0.8409 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.5400 0.5802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1487 -0.3664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5504 -0.4425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1492 -2.1873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1048 -1.4075 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4228 -2.3079 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4406 -1.9259 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4929 -1.9157 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1815 -1.2269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1848 -1.5871 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8778 -2.8706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4228 -3.1329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4368 -0.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3936 -0.2131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2483 1.9090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6068 2.6761 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 16 18 1 0 0 0 0 3 19 1 0 0 0 0 1 20 1 0 0 0 0 6 21 1 0 0 0 0 22 15 1 0 0 0 0 23 24 1 1 0 0 0 24 25 1 1 0 0 0 26 25 1 1 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 23 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 33 34 1 1 0 0 0 34 35 1 1 0 0 0 36 35 1 1 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 33 1 0 0 0 0 35 39 1 0 0 0 0 32 33 1 0 0 0 0 36 31 1 0 0 0 0 26 20 1 0 0 0 0 34 40 1 0 0 0 0 41 42 1 0 0 0 0 38 41 1 0 0 0 0 43 44 1 0 0 0 0 28 43 1 0 0 0 0 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 43 44 M SBL 2 1 48 M SMT 2 CH2OH M SVB 2 48 -3.2483 1.909 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 41 42 M SBL 1 1 46 M SMT 1 CH2OH M SVB 1 46 -3.4368 -0.5039 S SKP 8 ID FL3FFCGS0005 KNApSAcK_ID C00004421 NAME 8-Hydroxyluteolin 7-allosyl-(1->2)-glucoside CAS_RN 93252-28-9 FORMULA C27H30O17 EXACTMASS 626.148299534 AVERAGEMASS 626.5169000000001 SMILES O[C@@H]([C@@H](O)1)[C@H](O[C@@H]([C@H]2O)[C@H](Oc(c5)c(O)c(O3)c(c(O)5)C(=O)C=C3c(c4)ccc(O)c4O)OC([C@@H]2O)CO)OC([C@@H]1O)CO M END
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