Mol:FL4DA9NS0004
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 21 23 0 0 0 0 0 0 0 0999 V2000 -1.6577 -0.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1368 -0.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6159 -0.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6159 0.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1368 0.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6577 0.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0950 -0.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4258 -0.4629 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4258 0.1385 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0950 0.4393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9462 0.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0950 -1.2876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4806 0.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0149 0.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0149 1.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4806 1.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9462 1.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8572 -0.8943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1368 -1.3645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0149 0.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5148 1.6234 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 8 18 1 1 0 0 0 2 19 1 0 0 0 0 6 20 1 0 0 0 0 20 21 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 20 21 M SBL 1 1 22 M SMT 1 OCH3 M SVB 1 22 -2.0149 0.7573 S SKP 8 ID FL4DA9NS0004 KNApSAcK_ID C00008549 NAME Alpinone CAS_RN 480-13-7 FORMULA C16H14O5 EXACTMASS 286.084123558 AVERAGEMASS 286.27936 SMILES COc(c3)cc(O1)c(c(O)3)C(=O)[C@H](O)[C@H]1c(c2)cccc2 M END