Mol:FL5F1CCS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 32 35 0 0 0 0 0 0 0 0999 V2000 -1.7962 -0.7001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7962 -1.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2957 -1.5669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7953 -1.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7953 -0.7001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2957 -0.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2948 -1.5669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2056 -1.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2056 -0.7001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2948 -0.4112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7057 -0.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2361 -0.7176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7664 -0.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7664 0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2361 0.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7057 0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2963 -0.4114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2948 -2.1441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2963 0.5070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2963 -0.7173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2699 1.7336 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9271 1.5576 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9271 0.8772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2770 0.2938 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6198 0.4698 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6198 1.1502 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7504 -0.0174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1777 1.2687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3033 2.5530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5947 -1.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4915 2.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8886 3.0619 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 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 1 17 1 0 0 0 0 7 18 2 0 0 0 0 14 19 1 0 0 0 0 13 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 1 0 0 0 25 26 1 1 0 0 0 21 26 1 1 0 0 0 24 6 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 21 29 1 0 0 0 0 8 30 1 0 0 0 0 22 31 1 0 0 0 0 31 32 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 31 32 M SBL 1 1 34 M SMT 1 CH2OH M SVB 1 34 -0.4915 2.1441 S SKP 8 ID FL5F1CCS0001 KNApSAcK_ID C00001039 NAME Fisetin 8-C-glucoside;8-C-Glucosylfisetin CAS_RN 108335-27-9 FORMULA C21H20O11 EXACTMASS 448.100561482 AVERAGEMASS 448.3769 SMILES [C@@H]([C@H](O)1)(c(c2O)c(O3)c(C(C(O)=C(c(c4)cc(c(O)c4)O)3)=O)cc2)OC(CO)[C@@H](O)[C@H]1O M END