Mol:FL3FAAGS0046
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 53 58 0 0 0 0 0 0 0 0999 V2000 0.7126 0.4349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -0.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2088 -0.4246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7051 -0.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7051 0.4349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2088 0.7214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2013 -0.4246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6975 -0.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6975 0.4349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2013 0.7214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3902 -0.8294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1935 0.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6993 0.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2050 0.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2050 1.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6993 1.5972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1935 1.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2166 0.7213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7106 1.5971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1313 -0.8647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0670 0.4378 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6793 -0.0740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1209 0.1431 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5086 0.0386 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9737 0.5405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5440 0.3357 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.8594 0.1405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2837 -0.1034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8010 -0.3939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4619 0.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1048 1.3686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6427 1.8306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9098 2.2931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1102 1.8306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0723 2.2642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6019 2.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1261 2.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4003 2.3959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4510 2.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0249 3.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5512 3.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9768 3.2197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2654 -0.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9613 -1.0609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8188 -1.0763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8188 -1.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2574 -1.8716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7419 -1.5919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2263 -1.8716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2263 -2.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7419 -2.7106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2574 -2.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7106 -2.7106 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 26 30 1 0 0 0 0 18 24 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 36 1 0 0 0 0 39 42 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 47 1 0 0 0 0 50 53 1 0 0 0 0 43 28 1 0 0 0 0 S SKP 8 ID FL3FAAGS0046 KNApSAcK_ID C00004186 NAME Apigenin 7-(3'',6''-di-p-coumarylglucoside) CAS_RN 83529-71-9 FORMULA C39H32O14 EXACTMASS 724.179205732 AVERAGEMASS 724.6629800000001 SMILES O=C(C=Cc(c6)ccc(O)c6)O[C@H]([C@H](O)2)[C@@H](O)C(O[C@H]2Oc(c3)cc(c(C5=O)c(OC(=C5)c(c4)ccc(O)c4)3)O)COC(C=Cc(c1)ccc(c1)O)=O M END
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