Mol:FL5FECGS0038
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 37 41 0 0 0 0 0 0 0 0999 V2000 -4.4855 -0.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4855 -1.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7711 -1.5320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0566 -1.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0566 -0.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7711 0.1181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3422 -1.5320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6277 -1.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6277 -0.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3422 0.1181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3422 -2.1752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 0.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1853 -0.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5429 0.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5429 0.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1853 1.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 0.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7711 -2.3566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1853 2.2197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5623 1.4458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7508 1.9693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3644 1.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1073 1.5125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8548 1.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2412 1.9693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4982 1.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0332 1.7770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8444 2.3566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0276 1.7586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2701 -0.0395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7551 -0.7069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2701 -1.3744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8447 -1.5715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2675 -2.2137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6955 1.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7551 1.3002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1657 0.3825 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 16 19 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 20 1 0 0 0 0 20 15 1 0 0 0 0 1 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 2 1 0 0 0 0 33 34 1 0 0 0 0 8 33 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 24 35 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 33 34 M SBL 1 1 38 M SMT 1 OCH3 M SBV 1 38 -0.7830 0.4521 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 3 35 36 37 M SBL 2 1 41 M SMT 2 COOH M SBV 2 41 -0.8408 0.0000 S SKP 5 ID FL5FECGS0038 FORMULA C23H20O14 EXACTMASS 520.085305348 AVERAGEMASS 520.3965000000001 SMILES O=C(C(OC)=3)c(c(O)1)c(OC(c(c4)ccc(OC(O5)C(O)C(C(O)C5C(O)=O)O)c4O)3)cc(O2)c(OC2)1 M END
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