Mol:FL5FACGS0051
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 52 57 0 0 0 0 0 0 0 0999 V2000 -3.2350 1.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2350 0.5573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6787 0.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1224 0.5573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1224 1.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6787 1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5661 0.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0098 0.5573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0098 1.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5661 1.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5661 -0.2647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3093 1.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2577 1.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8246 1.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8246 2.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2577 2.6265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3093 2.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6787 -0.4060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6183 2.6785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7299 1.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4465 0.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3381 -0.9048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9663 -1.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7670 -0.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9663 0.1317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3381 0.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5374 -0.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3077 -0.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4995 -1.5070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9663 -1.9168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3872 -0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2577 3.2810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7615 0.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7615 0.7665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3282 -0.0764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3282 -0.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7957 -0.8861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2632 -0.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2632 -0.0764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7957 0.1935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7299 -0.8857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5181 -2.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7744 -2.8089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0343 -2.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2992 -2.8239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8398 -2.8239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1037 -2.3669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6315 -2.3669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8954 -2.8239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6315 -3.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1037 -3.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4220 -2.8239 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 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 3 18 1 0 0 0 0 19 15 1 0 0 0 0 20 1 1 0 0 0 0 21 8 1 0 0 0 0 4 3 1 0 0 0 0 23 22 1 1 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 1 0 0 0 27 22 1 1 0 0 0 27 28 1 0 0 0 0 22 29 1 0 0 0 0 23 30 1 0 0 0 0 24 31 1 0 0 0 0 26 21 1 0 0 0 0 16 32 1 0 0 0 0 28 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 35 1 0 0 0 0 38 41 1 0 0 0 0 30 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 51 46 1 0 0 0 0 49 52 1 0 0 0 0 S SKP 8 ID FL5FACGS0051 KNApSAcK_ID C00005967 NAME Quercetin 3-(2''-p-hydroxybenzoyl-4''-p-coumarylrhamnoside) CAS_RN 126149-76-6 FORMULA C37H30O15 EXACTMASS 714.15847029 AVERAGEMASS 714.6251 SMILES O=C(OC(C(OC(=C(c(c6)cc(O)c(c6)O)5)C(c(c4O5)c(O)cc(O)c4)=O)3)C(C(C(C)O3)OC(=O)C=Cc(c2)ccc(c2)O)O)c(c1)ccc(O)c1 M END
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