Mol:FL5FGCNS0022
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 28 31 0 0 0 0 0 0 0 0999 V2000 -2.8582 -0.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3661 -0.5614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7624 -0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6509 0.2909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1430 0.7038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7466 0.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0473 0.5106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9357 1.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4278 1.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0315 1.3365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6636 0.1887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3163 2.1885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7011 2.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5874 3.0571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0890 3.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7042 3.2541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8178 2.6093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3283 1.3904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2706 -0.7544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0322 3.4041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1906 4.0393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8437 4.0850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0069 1.0654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4155 1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5618 -0.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5466 0.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9722 -0.9506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1597 -0.8071 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 14 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 15 1 0 0 0 0 6 23 1 0 0 0 0 23 24 1 0 0 0 0 1 25 1 0 0 0 0 25 26 1 0 0 0 0 2 27 1 0 0 0 0 27 28 1 0 0 0 0 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 27 28 M SBL 3 1 30 M SMT 3 OCH3 M SVB 3 30 -2.8186 -0.3996 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 25 26 M SBL 2 1 28 M SMT 2 OCH3 M SVB 2 28 -2.4614 0.77 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 23 24 M SBL 1 1 26 M SMT 1 OCH3 M SVB 1 26 -1.2698 1.0455 S SKP 8 ID FL5FGCNS0022 KNApSAcK_ID C00005064 NAME 3,5-Dihydroxy-6,7,8-trimethoxy-3',4'-methylenedioxyflavone CAS_RN 153506-99-1 FORMULA C19H16O9 EXACTMASS 388.07943210999997 AVERAGEMASS 388.32493999999997 SMILES c(c41)(OCO4)ccc(C(O2)=C(C(c(c3O)c2c(c(c3OC)OC)OC)=O)O)c1 M END
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