Mol:FL3FECGS0026
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 45 49 0 0 0 0 0 0 0 0999 V2000 0.2476 0.5982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2476 0.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6987 -0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1497 0.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1497 0.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6987 0.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6008 -0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0519 0.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0519 0.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6008 0.8174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7725 -0.5922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5028 0.8173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9625 0.5519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4222 0.8173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4222 1.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9625 1.6135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5028 1.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6987 -0.7441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2672 1.0363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4222 1.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4500 -0.5744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9014 0.7647 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3857 0.0841 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6432 0.3728 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9268 0.3806 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4474 0.9013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2059 0.6290 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.4779 0.4319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6701 -0.2840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2178 -0.3413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1260 -2.6865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6596 -1.8185 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9046 -2.2174 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3536 -1.6420 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7077 -1.3324 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3995 -1.0802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9719 -1.6477 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4712 -2.4816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6663 -2.1095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8149 1.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8868 2.0577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2239 2.1770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6447 3.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4128 -1.3659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1273 -0.9535 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 1 19 1 0 0 0 0 20 15 1 0 0 0 0 21 2 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 27 1 0 0 0 0 27 22 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 32 33 1 1 0 0 0 33 34 1 1 0 0 0 35 34 1 1 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 32 1 0 0 0 0 33 38 1 0 0 0 0 34 39 1 0 0 0 0 31 32 1 0 0 0 0 35 30 1 0 0 0 0 25 19 1 0 0 0 0 27 40 1 0 0 0 0 40 41 1 0 0 0 0 16 42 1 0 0 0 0 42 43 1 0 0 0 0 37 44 1 0 0 0 0 44 45 1 0 0 0 0 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 44 45 M SBL 3 1 48 M SMT 3 CH2OH M SVB 3 48 -2.8064 -0.8204 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 40 41 M SBL 2 1 44 M SMT 2 CH2OH M SVB 2 44 -2.5014 1.4364 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 42 43 M SBL 1 1 46 M SMT 1 OCH3 M SVB 1 46 3.2239 2.177 S SKP 8 ID FL3FECGS0026 KNApSAcK_ID C00004405 NAME 6-Hydroxyluteolin 3'-methyl ether 7-sophoroside CAS_RN 73338-83-7 FORMULA C28H32O17 EXACTMASS 640.163949598 AVERAGEMASS 640.54348 SMILES c(c5OC)c(ccc5O)C(O4)=CC(=O)c(c43)c(c(O)c(c3)O[C@@H]([C@@H](O[C@@H]([C@H]2O)OC([C@@H]([C@@H]2O)O)CO)1)OC(CO)[C@@H]([C@@H]1O)O)O M END