Mol:FL5FACGS0011
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 33 36 0 0 0 0 0 0 0 0999 V2000 -1.0466 0.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0466 -0.1663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4903 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0660 -0.1663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0660 0.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4903 0.7972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6223 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1786 -0.1663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1786 0.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6223 0.7972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6223 -0.9883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7347 0.7971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3016 0.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8686 0.7971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8686 1.4518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3016 1.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7347 1.4518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6027 0.7971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4903 -1.1296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3529 1.8687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7347 -0.4874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3016 2.4336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6730 -1.5640 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2676 -2.0991 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6838 -1.8721 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0753 -1.8788 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5298 -1.4566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1261 -1.6707 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.3529 -1.9565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8996 -2.1299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 -2.4336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3242 -0.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2798 -0.5083 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 3 19 1 0 0 0 0 20 15 1 0 0 0 0 8 21 1 0 0 0 0 16 22 1 0 0 0 0 23 24 1 1 0 0 0 24 25 1 1 0 0 0 26 25 1 1 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 23 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 26 19 1 0 0 0 0 28 32 1 0 0 0 0 32 33 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 32 33 M SBL 1 1 35 M SMT 1 CH2OH M SVB 1 35 -2.3242 -0.803 S SKP 8 ID FL5FACGS0011 KNApSAcK_ID C00005379 NAME Quercetin 5-glucoside CAS_RN 34199-21-8 FORMULA C21H20O12 EXACTMASS 464.095476104 AVERAGEMASS 464.37629999999996 SMILES [C@@H]([C@@H]1Oc(c32)cc(O)cc2OC(c(c4)cc(c(O)c4)O)=C(C3=O)O)(O)[C@@H](O)[C@@H](O)C(O1)CO M END