Mol:FL2FABGS0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 32 35 0 0 0 0 0 0 0 0999 V2000 -1.7611 0.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7611 -0.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2048 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6485 -0.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6485 0.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2048 0.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0922 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4641 -0.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4641 0.5976 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0922 0.9188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0202 0.9187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5872 0.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 0.9187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 1.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5872 1.9007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0202 1.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0922 -0.9097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3174 0.9188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2048 -1.0081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0729 -1.1753 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7288 -1.6295 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2333 -1.4368 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7552 -1.4316 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1026 -1.0841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6088 -1.2659 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.5154 -1.1365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0537 -2.0571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9494 -1.9134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7432 1.9134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4577 1.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7877 -0.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7554 -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 18 1 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 14 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 -2.7877 -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 2.7432 1.9134 S SKP 8 ID FL2FABGS0002 KNApSAcK_ID C00008220 NAME Isosakuranetin 5-O-glucoside CAS_RN 70863-90-0 FORMULA C22H24O10 EXACTMASS 448.136946988 AVERAGEMASS 448.41996000000006 SMILES c(c1C(O4)CC(=O)c(c34)c(cc(c3)O)O[C@@H]([C@@H](O)2)OC(CO)[C@@H]([C@@H]2O)O)cc(OC)cc1 M END