Mol:FL5FEAGS0004
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 34 37 0 0 0 0 0 0 0 0999 V2000 -0.5179 0.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5179 -0.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0384 -0.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5947 -0.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5947 0.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0384 0.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1510 -0.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7073 -0.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7073 0.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1510 0.4380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1510 -1.8467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2634 0.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8304 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3973 0.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3973 1.0926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8304 1.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2634 1.0926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0740 0.4379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9642 1.4889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0384 -1.4889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0740 -0.8466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3867 0.2841 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9696 -0.2665 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3689 -0.0329 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7893 -0.0266 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2104 0.3946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7360 0.1173 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.0509 0.3423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3633 -0.7848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0247 -0.6107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1057 -1.3574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5376 -2.2593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6997 0.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5275 1.1828 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 19 15 1 0 0 0 0 3 20 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 8 31 1 0 0 0 0 31 32 1 0 0 0 0 27 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 33 34 M SBL 2 1 36 M SMT 2 CH2OH M SVB 2 36 -2.4898 0.5593 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 31 32 M SBL 1 1 34 M SMT 1 OCH3 M SVB 1 34 2.1057 -1.3574 S SKP 8 ID FL5FEAGS0004 KNApSAcK_ID C00005313 NAME 6-Hydroxykaempferol 3-methyl ether 7-glucoside CAS_RN 76060-26-9 FORMULA C22H22O12 EXACTMASS 478.111126168 AVERAGEMASS 478.40288000000004 SMILES C(O4)(=C(C(c(c43)c(O)c(O)c(c3)O[C@@H]([C@@H](O)2)OC(CO)[C@@H]([C@@H]2O)O)=O)OC)c(c1)ccc(c1)O M END