Mol:FL4DA8NS0003
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 23 25 0 0 0 0 0 0 0 0999 V2000 -2.0215 -0.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5006 -0.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9797 -0.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9797 0.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5006 0.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0215 0.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4588 -0.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0621 -0.4629 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0621 0.1385 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4588 0.4393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5824 0.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4588 -1.2876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1168 0.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6511 0.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6511 1.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1168 1.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5824 1.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5419 0.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4934 -0.8943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5006 -1.3645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0490 1.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5171 -0.0610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3831 -0.5610 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 9 11 1 6 0 0 0 7 12 2 0 0 0 0 11 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 11 1 0 0 0 0 6 18 1 0 0 0 0 8 19 1 1 0 0 0 2 20 1 0 0 0 0 17 21 1 0 0 0 0 14 22 1 0 0 0 0 22 23 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 22 23 M SBL 1 1 24 M SMT 1 OCH3 M SVB 1 24 1.8274 0.2327 S SKP 8 ID FL4DA8NS0003 KNApSAcK_ID C00008572 NAME 3,5,7,2'-Tetrahydroxy-5'-methoxyflavanone CAS_RN - FORMULA C16H14O7 EXACTMASS 318.073952802 AVERAGEMASS 318.27816 SMILES COc(c3)cc(c(O)c3)[C@@H](O1)[C@@H](O)C(=O)c(c(O)2)c(cc(O)c2)1 M END