Mol:FL3FFCGSS001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 37 40 0 0 0 0 0 0 0 0999 V2000 -0.6633 -0.7882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6633 -1.3503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2123 -1.6107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2388 -1.3503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2388 -0.8294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2123 -0.5690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6899 -1.6107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1409 -1.3503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1409 -0.8294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6899 -0.5690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6899 -2.0168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5918 -0.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0515 -0.8345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5113 -0.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5113 -0.0383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0515 0.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5918 -0.0383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2123 -2.1304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1162 -0.4893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2123 0.0094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0804 0.3806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3970 1.7395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4395 0.8867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6851 0.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1313 0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1954 0.9096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9515 1.1885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0526 1.8551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0804 1.3734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8183 -0.1899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0394 0.8874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0394 1.5455 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5552 1.5455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0394 2.1304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3580 1.5455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8601 2.1103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1456 1.6978 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 6 20 1 0 0 0 0 21 15 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 20 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 32 35 2 0 0 0 0 16 31 1 0 0 0 0 27 36 1 0 0 0 0 36 37 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 36 37 M SBL 1 1 39 M SMT 1 CH2OH M SBV 1 39 -6.0086 6.5994 S SKP 8 ID FL3FFCGSS001 KNApSAcK_ID C00004427 NAME 8-Hydroxyluteolin 8-glucoside-3'-sulfate CAS_RN 63109-34-2 FORMULA C21H20O15S EXACTMASS 544.0522906599999 AVERAGEMASS 544.4404999999999 SMILES c(c1)(O)c(C(=O)3)c(OC(c(c4)cc(c(c4)O)OS(O)(=O)=O)=C3)c(OC(C(O)2)OC(CO)C(O)C2O)c1O M END