Mol:FL2FCAGS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 32 35 0 0 0 0 0 0 0 0999 V2000 -1.4038 0.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4038 -0.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8475 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2912 -0.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2912 0.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8475 0.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2651 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8214 -0.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8214 0.5976 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2651 0.9188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3775 0.9187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9444 0.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5114 0.9187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5114 1.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9444 1.9007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3775 1.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2651 -0.9097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1004 1.9134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8475 -1.0081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7157 -1.1753 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3716 -1.6295 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8761 -1.4368 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3979 -1.4316 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7454 -1.0841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2516 -1.2659 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.1581 -1.1366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6964 -2.0570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5922 -1.9134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7611 1.2163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2612 2.0823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4305 -0.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3982 -0.3642 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 1 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 7 17 2 0 0 0 0 14 18 1 0 0 0 0 3 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 23 19 1 0 0 0 0 1 29 1 0 0 0 0 29 30 1 0 0 0 0 25 31 1 0 0 0 0 31 32 1 0 0 0 0 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 31 32 M SBL 2 1 34 M SMT 2 CH2OH M SVB 2 34 -2.4305 -0.6163 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 29 30 M SBL 1 1 32 M SMT 1 OCH3 M SVB 1 32 -1.7611 1.2163 S SKP 8 ID FL2FCAGS0001 KNApSAcK_ID C00008219 NAME Sakuranin CAS_RN 529-39-5 FORMULA C22H24O10 EXACTMASS 448.136946988 AVERAGEMASS 448.41996000000006 SMILES O(c(c32)cc(OC)cc2OC(c(c4)ccc(c4)O)CC3=O)[C@@H]([C@@H](O)1)OC(CO)[C@@H]([C@@H]1O)O M END