Mol:FL5FE8NS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 28 30 0 0 0 0 0 0 0 0999 V2000 -3.0294 -0.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4089 -0.8173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9547 -0.3631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1209 0.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7415 0.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1957 -0.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6667 0.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8330 1.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4535 1.4983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9077 1.0441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1830 0.5820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6196 2.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1567 2.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3261 3.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9585 3.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4215 2.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2520 2.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3344 -0.5293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7938 -1.4262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1180 -0.9528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1259 2.0392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4187 2.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9422 2.1031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9081 1.8444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7195 -0.8360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6854 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6190 3.9209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3602 4.8868 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 2 19 1 0 0 0 0 19 20 1 0 0 0 0 8 21 1 0 0 0 0 21 22 1 0 0 0 0 17 23 1 0 0 0 0 23 24 1 0 0 0 0 1 25 1 0 0 0 0 25 26 1 0 0 0 0 14 27 1 0 0 0 0 27 28 1 0 0 0 0 M STY 1 5 SUP M SLB 1 5 5 M SAL 5 2 27 28 M SBL 5 1 29 M SMT 5 OCH3 M SVB 5 29 2.0624 0.1204 M STY 1 4 SUP M SLB 1 4 4 M SAL 4 2 25 26 M SBL 4 1 27 M SMT 4 OCH3 M SVB 4 27 -2.4197 0.6243 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 0.3617 1.6001 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 0.3617 -0.843 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 -2.7769 -0.5453 S SKP 8 ID FL5FE8NS0001 KNApSAcK_ID C00004676 NAME Grantiodin CAS_RN 134779-24-1 FORMULA C20H20O8 EXACTMASS 388.11581761599996 AVERAGEMASS 388.368 SMILES COc(c3OC)cc(O1)c(c3O)C(C(OC)=C1c(c2)c(ccc(OC)2)OC)=O M END
