Mol:FL4DA9NI0003
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 26 28 0 0 0 0 0 0 0 0999 V2000 -1.5764 -0.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0555 -1.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5346 -0.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5346 -0.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0555 0.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5764 -0.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0137 -1.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5072 -0.9016 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5072 -0.3001 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0137 0.0006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0275 0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0137 -1.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5619 -0.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0962 0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0962 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5619 0.9258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0275 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0275 -1.2020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0555 -1.8032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0555 0.6015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5759 0.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5759 1.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0962 1.8032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0555 1.8032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9336 0.3186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4336 1.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 3 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 4 1 0 0 0 0 9 11 1 6 0 0 0 7 12 2 0 0 0 0 11 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 11 1 0 0 0 0 8 18 1 1 0 0 0 2 19 1 0 0 0 0 5 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 6 25 1 0 0 0 0 25 26 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 25 26 M SBL 1 1 27 M SMT 1 OCH3 M SVB 1 27 -1.9336 0.3186 S SKP 8 ID FL4DA9NI0003 KNApSAcK_ID C00008610 NAME Leaserone CAS_RN 15508-94-8 FORMULA C21H22O5 EXACTMASS 354.146723814 AVERAGEMASS 354.39638 SMILES COc(c3)c(c(c(c(O)3)2)O[C@@H]([C@H](C2=O)O)c(c1)cccc1)CC=C(C)C M END