Mol:FL3FEAGS0005
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 32 35 0 0 0 0 0 0 0 0999 V2000 0.1774 0.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1774 -0.4553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6285 -0.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0795 -0.4553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0795 0.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6285 0.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5306 -0.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9817 -0.4553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9817 0.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5306 0.3259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7022 -1.0836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4326 0.3258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8923 0.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3520 0.3258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3520 0.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8923 1.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4326 0.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2735 0.3258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8116 1.1220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5581 -1.1158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2727 -0.7152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0978 0.1878 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5822 -0.4928 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8397 -0.2041 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1232 -0.1963 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6438 0.3244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2934 -0.0185 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.8116 -0.2243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3860 -0.5320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4142 -0.9183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4964 0.8814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4512 1.1786 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 1 18 1 0 0 0 0 15 19 1 0 0 0 0 20 3 1 0 0 0 0 2 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 25 18 1 0 0 0 0 27 31 1 0 0 0 0 31 32 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 31 32 M SBL 1 1 34 M SMT 1 CH2OH M SVB 1 34 -2.4964 0.8814 S SKP 8 ID FL3FEAGS0005 KNApSAcK_ID C00004220 NAME Scutellarein 7-glucoside CAS_RN 26046-94-6 FORMULA C21H20O11 EXACTMASS 448.100561482 AVERAGEMASS 448.3769 SMILES [C@@H]([C@@H]1Oc(c2O)cc(O3)c(C(=O)C=C(c(c4)ccc(O)c4)3)c2O)(O)[C@@H](O)[C@@H](O)C(O1)CO M END