Mol:FL4DFANS0003
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 26 28 0 0 0 0 0 0 0 0999 V2000 -1.8109 -0.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2901 -0.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7692 -0.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7692 0.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2901 0.6246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8109 0.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2483 -0.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2726 -0.2776 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2726 0.3239 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2483 0.6246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2483 -1.1022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2901 -1.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3177 0.6164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 -0.7207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8523 0.6233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3810 0.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9097 0.6233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9097 1.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3810 1.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8523 1.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3177 1.4693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2604 -1.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2604 -1.5391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8323 -0.8819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3432 1.3295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4183 2.3266 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 1 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 18 21 1 0 0 0 0 14 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 5 25 1 0 0 0 0 25 26 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 25 26 M SBL 1 1 27 M SMT 1 OCH3 M SVB 1 27 -0.623 0.8583 S SKP 8 ID FL4DFANS0003 KNApSAcK_ID C00008741 NAME 3,5,7,4'-Tetrahydroxy-8-methoxyflavanone 3-acetate CAS_RN 111514-44-4 FORMULA C18H16O8 EXACTMASS 360.08451748799996 AVERAGEMASS 360.31484 SMILES c(c1OC)(O)cc(c(C2=O)c(O[C@H](c(c3)ccc(O)c3)[C@H]2OC(C)=O)1)O M END