Mol:FL5FAGGL0001
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 34 37 0 0 0 0 0 0 0 0999 V2000 -2.8304 -0.0947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8304 -0.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2741 -1.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7178 -0.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7178 -0.0947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2741 0.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1615 -1.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6052 -0.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6052 -0.0947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1615 0.2265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1615 -1.5591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0491 0.2263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5178 -0.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0848 0.2263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0848 0.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5178 1.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0491 0.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3865 0.2263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0429 -1.2873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0883 -0.7960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7007 -1.4674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4461 -1.2543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1961 -1.4674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5838 -0.7960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8383 -1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3612 -0.9908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1071 -0.5433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0033 -1.0381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6516 1.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2741 -1.7004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5178 1.8629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6516 -0.1009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6721 -1.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3865 -1.8629 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 20 21 1 0 0 0 0 21 22 1 1 0 0 0 24 23 1 1 0 0 0 24 25 1 0 0 0 0 25 20 1 0 0 0 0 20 26 1 0 0 0 0 25 27 1 0 0 0 0 24 28 1 0 0 0 0 21 19 1 0 0 0 0 19 8 1 0 0 0 0 23 22 1 1 0 0 0 15 29 1 0 0 0 0 3 30 1 0 0 0 0 16 31 1 0 0 0 0 14 32 1 0 0 0 0 23 33 1 0 0 0 0 33 34 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 33 34 M SBL 1 1 36 M SMT 1 CH2OH M SBV 1 36 -4.7635 5.3879 S SKP 8 ID FL5FAGGL0001 KNApSAcK_ID C00005729 NAME Myricetin 3-glucoside CAS_RN 19833-12-6 FORMULA C21H20O13 EXACTMASS 480.090390726 AVERAGEMASS 480.37569999999994 SMILES O(C(=C3c(c4)cc(O)c(O)c(O)4)C(=O)c(c(O3)2)c(cc(O)c2)O)C(C(O)1)OC(CO)C(O)C1O M END
</pre>