Mol:FL5FELNS0006
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 27 29 0 0 0 0 0 0 0 0999 V2000 -3.0294 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4089 -0.6716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9547 -0.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1209 0.4031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7415 0.5693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1957 0.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6667 0.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8330 1.4778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4535 1.6440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9077 1.1898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1830 0.7277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6196 2.2643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1567 2.7272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3261 3.3595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9585 3.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4215 3.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2520 2.4337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4834 -0.9594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3344 -0.3836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1280 4.1613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7149 1.9709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7938 -1.2805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1180 -0.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1259 2.1849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4187 2.8919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6190 4.0666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9118 4.7736 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 1 18 1 0 0 0 0 3 19 1 0 0 0 0 15 20 1 0 0 0 0 17 21 1 0 0 0 0 2 22 1 0 0 0 0 22 23 1 0 0 0 0 8 24 1 0 0 0 0 24 25 1 0 0 0 0 14 26 1 0 0 0 0 26 27 1 0 0 0 0 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 26 27 M SBL 3 1 28 M SMT 3 OCH3 M SVB 3 28 2.0624 0.2661 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 24 25 M SBL 2 1 26 M SMT 2 OCH3 M SVB 2 26 0.3617 -0.6973 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 22 23 M SBL 1 1 24 M SMT 1 OCH3 M SVB 1 24 -2.7769 -0.3996 S SKP 8 ID FL5FELNS0006 KNApSAcK_ID C00004809 NAME 5,7,2',4'-Tetrahydroxy-3,6,5'-trimethoxyflavone CAS_RN 99816-55-4 FORMULA C18H16O9 EXACTMASS 376.07943210999997 AVERAGEMASS 376.31424 SMILES c(c3OC)(O)cc(O1)c(c3O)C(C(=C1c(c(O)2)cc(OC)c(O)c2)OC)=O M END
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