Mol:FL5FECNSS006
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 29 31 0 0 0 0 0 0 0 0999 V2000 -2.8632 -0.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2428 -0.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7886 -0.5343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9548 0.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5753 0.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0295 -0.2018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5006 0.5404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6669 1.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2873 1.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7415 0.8729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0168 0.4108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4535 1.9474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9905 2.4103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1600 3.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7924 3.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2553 2.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0859 2.1169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2648 -0.6740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0513 4.1781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3201 -1.3331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1863 1.6111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8447 2.8861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0159 2.2700 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4888 2.3967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4907 2.1293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6276 -1.5974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9518 -1.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7360 3.1031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5413 3.6960 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 18 3 1 0 0 0 0 15 19 1 0 0 0 0 20 1 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 2 26 1 0 0 0 0 26 27 1 0 0 0 0 16 28 1 0 0 0 0 28 29 1 0 0 0 0 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 28 29 M SBL 2 1 30 M SMT 2 OCH3 M SVB 2 30 1.6695 1.6934 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 -2.6107 -0.7165 S SKP 8 ID FL5FECNSS006 KNApSAcK_ID C00004982 NAME Spinacetin 3-O-sulfate CAS_RN 111348-30-2 FORMULA C17H14O11S EXACTMASS 426.02568198 AVERAGEMASS 426.35246000000006 SMILES COc(c(O)3)cc(cc3)C(O1)=C(OS(O)(=O)=O)C(=O)c(c(O)2)c(cc(O)c(OC)2)1 M END
