Mol:FL5FACGA0033
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 45 49 0 0 0 0 0 0 0 0999 V2000 -4.5526 0.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5526 -0.0521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9963 -0.3733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4400 -0.0521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4400 0.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9963 0.9114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8837 -0.3733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3274 -0.0521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3274 0.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8837 0.9114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8837 -0.8741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7713 0.9113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2043 0.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6374 0.9113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6374 1.5660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2043 1.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7713 1.5660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6793 -0.6024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6339 -0.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0215 -0.7824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2760 -0.5694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4739 -0.7824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8617 -0.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1161 -0.3240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3610 -0.3058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3850 0.1416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8617 0.6522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0705 1.8932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9963 -1.0154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1635 0.7887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1029 -0.7824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3255 -1.6166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9030 -1.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9030 -2.5478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3997 -1.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2043 2.5478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9496 -1.8912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4986 -1.5742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0536 -1.8947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6086 -1.5742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6086 -0.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0536 -0.6129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4986 -0.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1635 -1.8946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1635 -0.6130 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 35 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 42 1 0 0 0 0 42 43 2 0 0 0 0 43 38 1 0 0 0 0 40 44 1 0 0 0 0 41 45 1 0 0 0 0 S SKP 8 ID FL5FACGA0033 KNApSAcK_ID C00005952 NAME Quercetin 3-(6''-caffeylgalactoside) CAS_RN 84575-22-4 FORMULA C30H26O15 EXACTMASS 626.127170162 AVERAGEMASS 626.51844 SMILES O(C4COC(=O)C=Cc(c5)ccc(O)c5O)C(C(C(C(O)4)O)O)OC(C3=O)=C(Oc(c32)cc(cc2O)O)c(c1)ccc(c(O)1)O M END