Mol:FL3FALGS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 33 36 0 0 0 0 0 0 0 0999 V2000 0.0456 0.1635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0456 -0.3986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4967 -0.6591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9477 -0.3986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9477 0.1222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4967 0.3826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3988 -0.6591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8499 -0.3986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8499 0.1222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3988 0.3826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3988 -1.0651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3008 0.3825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7605 0.1171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2202 0.3825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2202 0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7605 1.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3008 0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4967 -1.1788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6799 1.1788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6799 0.1172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4156 0.4298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1034 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5877 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8452 -0.2269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1288 -0.2192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6494 0.3016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4079 0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6799 -0.1679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3915 -0.5548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4198 -0.9411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8411 1.1788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7034 0.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9889 0.4241 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 14 20 1 0 0 0 0 21 1 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 17 31 1 0 0 0 0 27 32 1 0 0 0 0 32 33 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 32 33 M SBL 1 1 35 M SMT 1 ^CH2OH M SBV 1 35 -6.8622 6.1373 S SKP 8 ID FL3FALGS0001 KNApSAcK_ID C00004471 NAME Isoetin 7-glucoside CAS_RN 67776-47-0 FORMULA C21H20O12 EXACTMASS 464.095476104 AVERAGEMASS 464.37629999999996 SMILES c(c(O)1)c(c(C(=C4)Oc(c3C(=O)4)cc(cc(O)3)OC(O2)C(O)C(O)C(O)C2CO)cc(O)1)O M END