Mol:FL3FAHGS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 34 37 0 0 0 0 0 0 0 0999 V2000 0.0136 -0.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0136 -1.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4647 -1.2992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9158 -1.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9158 -0.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4647 -0.2575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3668 -1.2992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8179 -1.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8179 -0.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3668 -0.2575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5385 -1.6671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2688 -0.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7285 -0.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1882 -0.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1882 0.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7285 0.5387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2688 0.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4647 -1.8189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0542 0.7732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6479 -0.5230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6852 -0.0386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0071 1.2238 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9009 0.3765 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1135 0.2554 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4892 -0.0962 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6797 0.6151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4727 0.7585 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.6728 1.2238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6166 0.7446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1022 -0.5759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1342 1.1264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9208 1.9233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9583 1.0838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3468 2.0053 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 3 18 1 0 0 0 0 15 19 1 0 0 0 0 14 20 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 25 21 1 0 0 0 0 21 1 1 0 0 0 0 27 31 1 0 0 0 0 31 32 1 0 0 0 0 16 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 -2.6221 1.2356 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 2.9583 1.0838 S SKP 8 ID FL3FAHGS0001 KNApSAcK_ID C00004458 NAME Tricetin 3'-methyl ether 7-glucoside CAS_RN 73413-70-4 FORMULA C22H22O12 EXACTMASS 478.111126168 AVERAGEMASS 478.40288000000004 SMILES [C@H]([C@@H]1O)([C@H](C(O[C@H]1Oc(c4)cc(c(c4O)2)OC(c(c3)cc(OC)c(c3O)O)=CC2=O)CO)O)O M END