Mol:FL5FCAGA0002
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 42 46 0 0 0 0 0 0 0 0999 V2000 -3.1881 1.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1881 0.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4870 0.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7859 0.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7859 1.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4870 2.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0848 0.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3837 0.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3837 1.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0848 2.1319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0848 -0.1184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3172 2.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0317 1.7193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7462 2.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7462 2.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0317 3.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3172 2.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1130 0.4275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4870 -0.2964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5452 3.4182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6053 -0.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1292 -0.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1039 -1.3727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1292 -2.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6053 -2.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3724 -1.8018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 -0.1936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8521 -2.1801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2991 -2.4010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4963 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0539 -0.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8568 0.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6316 0.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0686 0.5807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3662 0.2099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1848 -0.3454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6070 -0.4138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2686 0.3863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0887 -3.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9890 -3.5984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6384 2.5070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2686 3.5984 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 8 18 1 0 0 0 0 3 19 1 0 0 0 0 20 15 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 1 0 0 0 23 24 1 1 0 0 0 25 24 1 1 0 0 0 25 26 1 0 0 0 0 26 21 1 0 0 0 0 21 27 1 0 0 0 0 26 28 1 0 0 0 0 25 29 1 0 0 0 0 22 18 1 0 0 0 0 30 31 1 1 0 0 0 31 32 1 1 0 0 0 33 32 1 1 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 30 1 0 0 0 0 31 36 1 0 0 0 0 32 37 1 0 0 0 0 27 30 1 0 0 0 0 33 38 1 0 0 0 0 39 40 1 0 0 0 0 24 39 1 0 0 0 0 41 42 1 0 0 0 0 1 41 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 39 40 M SBL 1 1 44 M SMT 1 CH2OH M SBV 1 44 -0.0405 0.8857 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 41 42 M SBL 2 1 46 M SMT 2 ^ OCH3 M SBV 2 46 0.4503 -0.7799 S SKP 5 ID FL5FCAGA0002 FORMULA C27H30O15 EXACTMASS 594.15847029 AVERAGEMASS 594.5181 SMILES C(OC(C5O)OCC(C5O)O)(C1OC(C2=O)=C(c(c4)ccc(c4)O)Oc(c3)c2c(O)cc3OC)C(O)C(C(O1)CO)O M END
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