Mol:FL3FEAGS0018
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 34 37 0 0 0 0 0 0 0 0999 V2000 -0.9617 -3.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5626 -3.8635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0732 -3.6853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0172 -3.1725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3818 -2.8376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8712 -3.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5067 -2.9943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5971 -2.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1981 -2.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2913 -2.3247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8988 -3.0993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2885 -1.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7873 -1.4522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8795 -0.9295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4729 -0.5883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0259 -0.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1181 -1.2926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1880 -3.9965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7188 0.1637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6671 1.2233 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2795 0.5519 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0249 0.7649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7749 0.5519 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1626 1.2233 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4171 1.0103 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1402 1.7503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7241 1.5420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7220 0.9003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6652 -3.4046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6500 -3.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2871 0.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0016 0.1661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1388 -4.3127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9274 -4.9276 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 18 3 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 1 0 0 0 22 23 1 1 0 0 0 24 23 1 1 0 0 0 24 25 1 0 0 0 0 25 20 1 0 0 0 0 20 26 1 0 0 0 0 25 27 1 0 0 0 0 24 28 1 0 0 0 0 21 19 1 0 0 0 0 19 15 1 0 0 0 0 1 29 1 0 0 0 0 29 30 1 0 0 0 0 23 31 1 0 0 0 0 31 32 1 0 0 0 0 2 33 1 0 0 0 0 33 34 1 0 0 0 0 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 31 32 M SBL 3 1 34 M SMT 3 CH2OH M SVB 3 34 3.2871 0.5786 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 33 34 M SBL 2 1 36 M SMT 2 OCH3 M SVB 2 36 -4.0016 -0.7226 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 29 30 M SBL 1 1 32 M SMT 1 OCH3 M SVB 1 32 -3.6443 0.2644 S SKP 8 ID FL3FEAGS0018 KNApSAcK_ID C00004234 NAME Scutellarein 6,7-dimethyl ether 4'-glucoside CAS_RN 13020-19-4 FORMULA C23H24O11 EXACTMASS 476.13186161 AVERAGEMASS 476.43006 SMILES C(=O)(c43)C=C(Oc(cc(c(OC)c(O)4)OC)3)c(c1)ccc(O[C@@H](C(O)2)O[C@H](CO)[C@H](O)C2O)c1 M END