Mol:FL5FCCNSS001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 27 29 0 0 0 0 0 0 0 0999 V2000 -2.0592 -0.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0592 -0.8294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5029 -1.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9466 -0.8294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9466 -0.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5029 0.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3903 -1.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1660 -0.8294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1660 -0.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3903 0.1341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3903 -1.6514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7221 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2891 -0.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8561 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8561 0.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2891 1.1161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7221 0.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5029 -1.7927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4164 1.0711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2891 1.7927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5801 -1.3927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5769 -2.0907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0566 -1.7190 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3373 -1.3181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7447 -2.1645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4164 0.4317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9164 1.2977 0.0000 C 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 3 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 23 24 2 0 0 0 0 23 25 2 0 0 0 0 22 23 1 0 0 0 0 21 23 1 0 0 0 0 8 21 1 0 0 0 0 1 26 1 0 0 0 0 26 27 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 26 27 M SBL 1 1 28 M SMT 1 OCH3 M SVB 1 28 -2.4164 0.4317 S SKP 8 ID FL5FCCNSS001 KNApSAcK_ID C00004966 NAME Rhamnetin 3-O-sulfate CAS_RN 60889-08-9 FORMULA C16H12O10S EXACTMASS 396.015117294 AVERAGEMASS 396.32648000000006 SMILES COc(c3)cc(O1)c(c(O)3)C(=O)C(OS(O)(=O)=O)=C1c(c2)cc(O)c(O)c2 M END