Mol:FL5FACGL0053
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 36 39 0 0 0 0 0 0 0 0999 V2000 -3.1957 0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1957 -0.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6394 -0.3742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0831 -0.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0831 0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6394 0.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5268 -0.3742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9705 -0.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9705 0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5268 0.9105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5268 -0.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4144 0.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1526 0.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7196 0.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7196 1.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1526 1.8924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4144 1.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3224 -0.6033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7231 -0.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3354 -0.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0809 -0.5703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8308 -0.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2186 -0.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4731 -0.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0040 -0.3067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7419 0.1407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6035 -0.3342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2864 1.8923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6394 -1.0163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8066 0.7878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4598 -0.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6824 -1.6175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3012 -1.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8066 -1.4009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3012 -2.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1526 2.5469 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 19 20 1 0 0 0 0 20 21 1 1 0 0 0 23 22 1 1 0 0 0 23 24 1 0 0 0 0 24 19 1 0 0 0 0 19 25 1 0 0 0 0 24 26 1 0 0 0 0 23 27 1 0 0 0 0 20 18 1 0 0 0 0 18 8 1 0 0 0 0 22 21 1 1 0 0 0 15 28 1 0 0 0 0 3 29 1 0 0 0 0 1 30 1 0 0 0 0 22 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 16 36 1 0 0 0 0 S SKP 8 ID FL5FACGL0053 KNApSAcK_ID C00005955 NAME Quercetin 3-(6''-acetylglucoside) CAS_RN 54542-51-7 FORMULA C23H22O13 EXACTMASS 506.10604078999995 AVERAGEMASS 506.41298000000006 SMILES c(c(C(O3)=C(C(c(c4O)c3cc(c4)O)=O)OC(O2)C(O)C(C(C(COC(C)=O)2)O)O)1)cc(c(c1)O)O M END
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