Mol:FL3FAIGS0007
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 35 38 0 0 0 0 0 0 0 0999 V2000 -3.4961 -0.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4961 -0.8597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0451 -1.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5940 -0.8597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5940 -0.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0451 -0.0785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1429 -1.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6919 -0.8597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6919 -0.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1429 -0.0785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9713 -1.4880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2410 -0.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7813 -0.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3215 -0.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3215 0.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7813 0.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2410 0.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0451 -1.6399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6785 0.4523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0400 -0.1519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7056 1.3212 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3179 0.6498 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0634 0.8629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8133 0.6498 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2011 1.3212 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4556 1.1083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9856 1.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7625 1.6399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7604 0.9983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5445 -0.5786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4105 -1.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5514 1.2629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1629 2.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3255 0.6765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0400 0.2640 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 15 19 1 0 0 0 0 20 1 1 0 0 0 0 21 22 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 21 1 0 0 0 0 21 27 1 0 0 0 0 26 28 1 0 0 0 0 25 29 1 0 0 0 0 22 19 1 0 0 0 0 14 30 1 0 0 0 0 30 31 1 0 0 0 0 16 32 1 0 0 0 0 32 33 1 0 0 0 0 24 34 1 0 0 0 0 34 35 1 0 0 0 0 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 34 35 M SBL 3 1 37 M SMT 3 CH2OH M SVB 3 37 3.3255 0.6765 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 32 33 M SBL 2 1 35 M SMT 2 OCH3 M SVB 2 35 -0.5514 1.2629 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 30 31 M SBL 1 1 33 M SMT 1 OCH3 M SVB 1 33 -0.2191 -0.2848 S SKP 8 ID FL3FAIGS0007 KNApSAcK_ID C00004465 NAME Tricin 4'-glucoside CAS_RN 71855-50-0 FORMULA C23H24O12 EXACTMASS 492.126776232 AVERAGEMASS 492.42946 SMILES [C@H](O4)(C(O)C([C@H]([C@@H](CO)4)O)O)Oc(c(OC)3)c(OC)cc(c3)C(O2)=CC(c(c21)c(O)cc(O)c1)=O M END