Mol:FL5FELGS0001
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 39 42 0 0 0 0 0 0 0 0999 V2000 -3.1867 0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1867 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6304 -0.8385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0741 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0741 0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6304 0.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5178 -0.8385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9615 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9615 0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5178 0.4462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5178 -1.3394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4054 0.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1616 0.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7286 0.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7286 1.1008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1616 1.4281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4054 1.1008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6304 -1.4806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5095 0.3614 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2087 -0.1596 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7872 0.0057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3692 -0.1596 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6701 0.3614 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0915 0.1961 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9509 0.2117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1330 0.6707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1041 0.1108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2954 0.1188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9722 1.4280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5397 -0.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5397 -1.3061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5042 1.4806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2187 1.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0955 -1.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7706 -1.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9898 0.0732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5731 0.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6627 -0.6929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4473 -0.4380 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 20 1 0 0 0 0 20 21 1 1 0 0 0 21 22 1 1 0 0 0 23 22 1 1 0 0 0 23 24 1 0 0 0 0 24 19 1 0 0 0 0 19 25 1 0 0 0 0 24 26 1 0 0 0 0 23 27 1 0 0 0 0 14 28 1 0 0 0 0 20 28 1 0 0 0 0 17 29 1 0 0 0 0 22 30 1 0 0 0 0 30 31 1 0 0 0 0 15 32 1 0 0 0 0 32 33 1 0 0 0 0 8 34 1 0 0 0 0 34 35 1 0 0 0 0 1 36 1 0 0 0 0 36 37 1 0 0 0 0 2 38 1 0 0 0 0 38 39 1 0 0 0 0 M STY 1 5 SUP M SLB 1 5 5 M SAL 5 2 30 31 M SBL 5 1 33 M SMT 5 CH2OH M SVB 5 33 3.7328 -0.1727 M STY 1 4 SUP M SLB 1 4 4 M SAL 4 2 38 39 M SBL 4 1 41 M SMT 4 OCH3 M SVB 4 41 -3.6627 -0.6929 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 36 37 M SBL 3 1 39 M SMT 3 OCH3 M SVB 3 39 -3.7426 0.7069 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 34 35 M SBL 2 1 37 M SMT 2 OCH3 M SVB 2 37 -0.7626 -0.7236 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 32 33 M SBL 1 1 35 M SMT 1 OCH3 M SVB 1 35 1.5042 1.4806 S SKP 8 ID FL5FELGS0001 KNApSAcK_ID C00005788 NAME 5,2',5'-Trihydroxy-3,6,7,4'-tetramethoxyflavone 5'-glucoside CAS_RN 71827-15-1 FORMULA C25H28O14 EXACTMASS 552.147905604 AVERAGEMASS 552.4814200000001 SMILES c(c12)(O)c(OC)c(cc1OC(c(c(O)3)cc(O[C@@H](C4O)O[C@@H]([C@H](O)C4O)CO)c(c3)OC)=C(C2=O)OC)OC M END
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