Mol:FL5FDANF0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 28 31 0 0 0 0 0 0 0 0999 V2000 -1.2652 0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2652 -0.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7089 -0.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1526 -0.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1526 0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7089 0.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4037 -0.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9600 -0.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9600 0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4037 0.4379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4037 -1.3476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5161 0.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0831 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6501 0.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6501 1.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0831 1.4198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5161 1.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2169 1.4197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8761 0.3152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2537 -0.2044 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8761 -0.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8958 -0.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2169 -0.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2169 0.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1453 -1.0073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4308 -1.4198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8260 -1.0256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6921 -1.5255 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 15 18 1 0 0 0 0 1 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 2 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 3 25 1 0 0 0 0 25 26 1 0 0 0 0 8 27 1 0 0 0 0 27 28 1 0 0 0 0 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 27 28 M SBL 2 1 30 M SMT 2 OCH3 M SVB 2 30 1.1589 -0.7319 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 25 26 M SBL 1 1 28 M SMT 1 OCH3 M SVB 1 28 -1.1453 -1.0073 S SKP 8 ID FL5FDANF0002 KNApSAcK_ID C00005096 NAME Vellokaempferol 3,5-dimethyl ether CAS_RN 148335-01-7 FORMULA C22H20O6 EXACTMASS 380.125988372 AVERAGEMASS 380.3906 SMILES O(C)C(=C1c(c4)ccc(c4)O)C(=O)c(c3OC)c(cc(c32)OC(C(C)=C)C2)O1 M END