Mol:FL5FACGL0056
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 44 48 0 0 0 0 0 0 0 0999 V2000 -4.1633 0.9811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1633 0.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6070 0.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0506 0.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0506 0.9811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6070 1.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4943 0.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9380 0.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9380 0.9811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4943 1.3023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4943 -0.4833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 1.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8150 0.9748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2480 1.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2480 1.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8150 2.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 1.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2899 -0.2115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2445 0.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6321 -0.3915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1133 -0.1785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8633 -0.3915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2510 0.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5055 0.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9716 0.0851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7743 0.5325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8653 0.1153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3188 2.2841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6070 -0.6245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7742 1.1796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4922 -0.3915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8378 -0.9901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1274 -1.7207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7948 -2.2968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8150 2.9387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6640 -1.7207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0159 -2.3302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7197 -2.3302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0715 -1.7207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7197 -1.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0159 -1.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0710 -0.5028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7742 -1.7207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0710 -2.9387 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 16 35 1 0 0 0 0 33 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 40 42 1 0 0 0 0 39 43 1 0 0 0 0 38 44 1 0 0 0 0 S SKP 8 ID FL5FACGL0056 KNApSAcK_ID C00005958 NAME Quercetin 3-(6''-galloylglucoside) CAS_RN 56316-75-7 FORMULA C28H24O16 EXACTMASS 616.1064347199999 AVERAGEMASS 616.48056 SMILES c(c1)(O)cc(c(C(=O)3)c1OC(=C(OC(C5O)OC(C(O)C5O)COC(=O)c(c4)cc(O)c(c(O)4)O)3)c(c2)ccc(c2O)O)O M END