Mol:FL3FG8NS0003
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 25 27 0 0 0 0 0 0 0 0999 V2000 -0.7744 -1.1872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3781 -0.9675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8702 -1.3804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7586 -2.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1549 -2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6628 -1.8198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2507 -2.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1391 -3.0585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5355 -3.2782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0434 -2.8653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7213 -2.2546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -3.9106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9255 -4.3314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8119 -4.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1967 -5.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6951 -4.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8088 -4.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4735 -1.1608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3074 -3.7138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0709 -1.0632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9140 -0.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9416 -0.3945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6560 -0.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2195 -2.2771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4765 -2.9951 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 17 19 1 0 0 0 0 1 20 1 0 0 0 0 20 21 1 0 0 0 0 2 22 1 0 0 0 0 22 23 1 0 0 0 0 6 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 -0.766 1.0455 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 -2.3149 -0.3996 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 -1.9576 0.77 S SKP 8 ID FL3FG8NS0003 KNApSAcK_ID C00003875 NAME Tenaxin I CAS_RN 86926-52-5 FORMULA C18H16O7 EXACTMASS 344.089602866 AVERAGEMASS 344.31543999999997 SMILES O(C(c(c3)c(O)ccc3)=2)c(c1OC)c(C(=O)C2)c(c(c1OC)OC)O M END