Mol:FL5FAIGL0004
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 39 42 0 0 0 0 0 0 0 0999 V2000 -0.8311 -5.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1985 -5.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0212 -4.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3917 -4.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0243 -4.1295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2440 -4.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1720 -3.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5849 -2.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2175 -3.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4372 -3.6374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3212 -3.3273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6303 -2.5419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4063 -1.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8272 -1.4251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4719 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6958 -2.1541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2750 -2.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1555 -2.1885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2951 -0.8380 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0925 -1.5094 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6530 -1.2964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4029 -1.5094 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7907 -0.8380 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0452 -1.0510 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0378 -0.1308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1839 -0.0607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4333 -1.0102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1147 -0.7728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6534 -4.3985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9205 -5.8613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0319 -1.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9764 -1.5187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6364 -1.0649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6364 -0.4458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2345 -1.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0008 -0.4403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1745 0.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3124 -1.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2727 -1.6961 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 19 20 1 0 0 0 0 20 21 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 20 18 1 0 0 0 0 18 8 1 0 0 0 0 22 21 1 1 0 0 0 15 28 1 0 0 0 0 3 29 1 0 0 0 0 1 30 1 0 0 0 0 22 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 14 36 1 0 0 0 0 36 37 1 0 0 0 0 16 38 1 0 0 0 0 38 39 1 0 0 0 0 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 38 39 M SBL 2 1 41 M SMT 2 OCH3 M SVB 2 41 0.0081 1.7424 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 36 37 M SBL 1 1 39 M SMT 1 OCH3 M SVB 1 39 0.5012 -0.022 S SKP 8 ID FL5FAIGL0004 KNApSAcK_ID C00006049 NAME Syringetin 3-(6''-acetylglucoside) CAS_RN - FORMULA C25H26O14 EXACTMASS 550.13225554 AVERAGEMASS 550.4655399999999 SMILES O[C@@H]([C@H]4COC(C)=O)C(O)C(O)[C@@H](O4)OC(C1=O)=C(c(c3)cc(c(c(OC)3)O)OC)Oc(c2)c1c(O)cc2O M END