Mol:FL3FACCSS001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 36 39 0 0 0 0 0 0 0 0999 V2000 -1.3834 -1.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3834 -1.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8271 -2.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2708 -1.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2708 -1.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8271 -0.8911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2855 -2.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8418 -1.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8418 -1.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2855 -0.8911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2855 -2.6767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3979 -0.8913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9649 -1.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5318 -0.8913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5318 -0.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9649 0.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3979 -0.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0986 0.0907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9395 -0.8913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5817 1.7933 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1873 1.3345 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9304 0.6739 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9235 0.0364 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4602 0.4997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7652 1.0776 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0917 2.6767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2221 2.0497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5658 0.2954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5830 -0.9100 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5830 -0.4281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0986 -0.9100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5830 -1.4602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9649 0.5616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8991 -2.5849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2383 1.1034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2187 1.9928 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 15 18 1 0 0 0 0 1 19 1 0 0 0 0 20 21 1 1 0 0 0 21 22 1 1 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 20 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 6 23 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 29 32 2 0 0 0 0 19 29 1 0 0 0 0 16 33 1 0 0 0 0 3 34 1 0 0 0 0 25 35 1 0 0 0 0 35 36 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 35 36 M SBL 1 1 38 M SMT 1 CH2OH M SVB 1 38 -0.2383 1.1034 S SKP 8 ID FL3FACCSS001 KNApSAcK_ID C00006084 NAME Orientin 7-O-sulfate CAS_RN - FORMULA C21H20O14S EXACTMASS 528.057376038 AVERAGEMASS 528.4411 SMILES c(c(OS(O)(=O)=O)1)c(c(C(=O)4)c(OC(=C4)c(c3)cc(c(O)c3)O)c1[C@@H]([C@H]2O)OC(CO)[C@@H]([C@@H]2O)O)O M END