Mol:FL5FDCGS0007
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 34 37 0 0 0 0 0 0 0 0999 V2000 -1.9217 -1.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9217 -2.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3654 -2.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8091 -2.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8091 -1.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3654 -1.0470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2528 -2.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3035 -2.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3035 -1.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2528 -1.0470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2528 -2.8326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8596 -1.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.3745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9935 -1.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9935 -0.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.0651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8596 -0.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4778 -1.0472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3654 -2.9739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4778 0.0244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.5894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2246 2.7158 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1148 2.0811 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5150 1.5401 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6935 0.9454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8968 1.6051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3442 2.0791 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2246 3.2320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7009 2.1844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2361 1.0414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7339 2.6198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4484 2.2073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1695 -2.5106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0355 -3.0106 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 20 15 1 0 0 0 0 16 21 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 21 25 1 0 0 0 0 27 31 1 0 0 0 0 31 32 1 0 0 0 0 8 33 1 0 0 0 0 33 34 1 0 0 0 0 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 31 32 M SBL 2 1 34 M SMT 2 CH2OH M SVB 2 34 0.7339 2.6198 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 33 34 M SBL 1 1 36 M SMT 1 OCH3 M SVB 1 36 0.5023 -2.2168 S SKP 8 ID FL5FDCGS0007 KNApSAcK_ID C00005495 NAME Quercetin 3-methyl ether 3'-glucoside CAS_RN 115473-28-4 FORMULA C22H22O12 EXACTMASS 478.111126168 AVERAGEMASS 478.40288000000004 SMILES O[C@@H]([C@H]4O)[C@@H](OC(CO)[C@@H]4O)Oc(c1)c(O)ccc1C(=C(OC)2)Oc(c3)c(c(cc3O)O)C2=O M END