Mol:FL4DECNS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 27 29 0 0 0 0 0 0 0 0999 V2000 -1.7675 -0.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2466 -0.8127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7257 -0.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7257 0.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2466 0.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7675 0.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2048 -0.8127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3161 -0.5120 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3161 0.0895 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2048 0.3902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2048 -1.3366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2466 -1.4136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2742 0.3820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7591 -0.9550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8958 0.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4245 0.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9532 0.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9532 0.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4245 1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8958 0.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2239 -1.4198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2239 -1.9152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7680 -1.1057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4819 1.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4245 1.9152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4819 -0.3460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4560 -0.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 4 1 0 0 0 0 7 11 2 0 0 0 0 2 12 1 0 0 0 0 6 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 6 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 15 1 0 0 0 0 14 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 1 26 1 0 0 0 0 26 27 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 26 27 M SBL 1 1 28 M SMT 1 OCH3 M SVB 1 28 -2.4819 -0.346 S SKP 8 ID FL4DECNS0001 KNApSAcK_ID C00008746 NAME 3,5,7,3',4'-Pentahydroxy-6-methoxyflavanone 3-acetate CAS_RN 130926-70-4 FORMULA C18H16O9 EXACTMASS 376.07943210999997 AVERAGEMASS 376.31424 SMILES c(c3OC)(O)cc(O1)c(c3O)C(C([C@H]1c(c2)cc(O)c(O)c2)OC(C)=O)=O M END