Mol:FL3FAAGS0050
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 45 49 0 0 0 0 0 0 0 0999 V2000 0.2809 0.6716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2809 0.0986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7772 -0.1879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2734 0.0986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2734 0.6716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7772 0.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7696 -0.1879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2658 0.0986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2658 0.6716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7696 0.9581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9584 -0.5926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7619 0.9580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2676 0.6660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7733 0.9580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7733 1.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2676 1.8339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7619 1.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2151 0.9580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2789 1.8339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6997 -0.6280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4176 0.6282 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9860 0.0586 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3645 0.3002 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7648 0.3067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2006 0.7426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8354 0.5146 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.8999 0.9068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6542 0.1432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0084 -0.2975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2855 -1.4016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6247 -0.9082 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1931 -1.4779 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5717 -1.2362 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9720 -1.2297 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4078 -0.7938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0426 -1.0218 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.7164 -1.4779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2156 -1.8339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3994 -0.4037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2072 -0.6202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7737 -0.2931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2789 -0.5848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9430 0.0699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0738 1.2447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4058 1.9888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 1 2 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 7 11 2 0 0 0 0 9 12 1 0 0 0 0 12 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 12 1 0 0 0 0 1 18 1 0 0 0 0 15 19 1 0 0 0 0 20 3 1 0 0 0 0 21 22 1 1 0 0 0 22 23 1 1 0 0 0 24 23 1 1 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 21 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 31 32 1 1 0 0 0 32 33 1 1 0 0 0 34 33 1 1 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 31 1 0 0 0 0 32 37 1 0 0 0 0 33 38 1 0 0 0 0 30 31 1 0 0 0 0 34 29 1 0 0 0 0 24 18 1 0 0 0 0 36 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 2 0 0 0 0 26 44 1 0 0 0 0 44 45 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 44 45 M SBL 1 1 48 M SMT 1 CH2OH M SVB 1 48 -2.0738 1.2447 S SKP 8 ID FL3FAAGS0050 KNApSAcK_ID C00004190 NAME Apigenin 7-(6'''-acetylallosyl-(1->2)glucoside) CAS_RN 135626-72-1 FORMULA C29H32O16 EXACTMASS 636.1690349759999 AVERAGEMASS 636.5547799999999 SMILES c(c1)(O[C@H](O5)[C@H]([C@H]([C@H](C5CO)O)O)O[C@H](O4)[C@H]([C@H]([C@@H](O)C4COC(C)=O)O)O)cc(O)c(C(=O)2)c1OC(c(c3)ccc(O)c3)=C2 M END
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