Mol:FL4DALNP0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 28 31 0 0 0 0 0 0 0 0999 V2000 -1.9530 -1.6251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3331 -1.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3331 -0.5514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9530 -0.1935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5729 -0.5514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5729 -1.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6762 -1.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0193 -1.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0193 -0.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6762 -0.1295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5550 -0.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1897 -0.5726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8245 -0.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8245 0.5268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1897 0.8932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5550 0.5268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4592 0.8932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4592 1.6261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8245 1.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1897 1.6261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6181 2.2192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0322 1.4726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0322 -0.2862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9530 -2.1048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6762 -2.2192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6537 -1.6558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1978 1.1455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9123 0.7330 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 2 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 3 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 9 11 1 1 0 0 0 14 17 1 0 0 0 0 17 18 1 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 18 21 1 0 0 0 0 18 22 1 0 0 0 0 5 23 1 0 0 0 0 1 24 1 0 0 0 0 7 25 2 0 0 0 0 8 26 1 6 0 0 0 16 27 1 0 0 0 0 27 28 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 27 28 M SBL 1 1 30 M SMT 1 ^OCH3 M SBV 1 30 -5.7835 5.4781 S SKP 8 ID FL4DALNP0001 KNApSAcK_ID C00008635 NAME (2S,3S)-3,5,7-Trihydroxy-2'-methoxy-6'',6''-dimethylpyrano[2'',3'':4',3']flavanone CAS_RN - FORMULA C21H20O7 EXACTMASS 384.120902994 AVERAGEMASS 384.37929999999994 SMILES O(c43)C(C(C(=O)c3c(cc(O)c4)O)O)c(c2)c(c(c(c2)1)C=CC(C)(C)O1)OC M END