Mol:FL2FG9NS0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 24 26 0 0 0 0 0 0 0 0999 V2000 -1.6796 0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6796 -0.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1233 -0.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5670 -0.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5670 0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1233 0.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0107 -0.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5456 -0.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5456 0.1167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0107 0.4379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1017 0.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6687 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2357 0.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2357 1.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6687 1.4198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1017 1.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0107 -1.3906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2357 -0.8467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0368 0.7355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5367 1.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5597 -1.0073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8452 -1.4198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8452 1.0110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4086 1.9107 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 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 2 18 1 0 0 0 0 1 19 1 0 0 0 0 19 20 1 0 0 0 0 3 21 1 0 0 0 0 21 22 1 0 0 0 0 6 23 1 0 0 0 0 23 24 1 0 0 0 0 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 23 24 M SBL 3 1 25 M SMT 3 OCH3 M SVB 3 25 -0.8452 1.011 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 21 22 M SBL 2 1 23 M SMT 2 OCH3 M SVB 2 23 -1.5597 -1.0073 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 19 20 M SBL 1 1 21 M SMT 1 OCH3 M SVB 1 21 -2.0368 0.7355 S SKP 8 ID FL2FG9NS0002 KNApSAcK_ID C00008160 NAME Isopedicin CAS_RN - FORMULA C18H18O6 EXACTMASS 330.110338308 AVERAGEMASS 330.33191999999997 SMILES O(C2c(c3)cccc3)c(c1OC)c(C(=O)C2)c(c(c1OC)O)OC M END