Mol:FL3FGANS0007
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 25 27 0 0 0 0 0 0 0 0999 V2000 -3.2502 -0.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6175 -0.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3978 -0.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8107 0.2885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4434 0.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6631 -0.4267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5910 0.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0039 1.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6366 1.2726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8563 0.6690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0978 0.9790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0493 1.7645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8254 2.3796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2462 2.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8909 2.7675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1149 2.1523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6940 1.6508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2954 -0.5382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7655 -0.0921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7090 -1.5217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2966 -0.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3117 3.2689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0295 4.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7974 -1.3781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5634 -2.0210 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 6 18 1 0 0 0 0 3 19 1 0 0 0 0 2 20 1 0 0 0 0 20 21 1 0 0 0 0 15 22 1 0 0 0 0 22 23 1 0 0 0 0 1 24 1 0 0 0 0 24 25 1 0 0 0 0 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 24 25 M SBL 3 1 26 M SMT 3 OCH3 M SVB 3 26 -2.5983 0.77 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 22 23 M SBL 2 1 24 M SMT 2 OCH3 M SVB 2 24 2.241 1.4543 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 20 21 M SBL 1 1 22 M SMT 1 OCH3 M SVB 1 22 -2.9555 -0.3996 S SKP 8 ID FL3FGANS0007 KNApSAcK_ID C00003880 NAME Pedunculin CAS_RN 2798-22-3 FORMULA C18H16O7 EXACTMASS 344.089602866 AVERAGEMASS 344.31543999999997 SMILES c(C(O2)=CC(c(c3O)c2c(c(c3OC)OC)O)=O)(c1)ccc(OC)c1 M END
