Mol:FL5FEANS0016
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 25 27 0 0 0 0 0 0 0 0999 V2000 -1.8838 0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8838 -0.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3275 -0.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7712 -0.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7712 0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3275 0.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2149 -0.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3414 -0.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3414 0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2149 0.4379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2149 -1.3476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8975 0.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4645 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0315 0.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0315 1.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4645 1.4198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8975 1.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8975 -0.8467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 1.4197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5983 -0.4342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5902 -0.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2410 0.7355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7409 1.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3275 -1.8468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3275 -2.8468 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 8 18 1 0 0 0 0 15 19 1 0 0 0 0 2 20 1 0 0 0 0 20 21 1 0 0 0 0 1 22 1 0 0 0 0 22 23 1 0 0 0 0 3 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 -1.7639 -1.0073 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 0.7355 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 -2.5983 -0.4342 S SKP 8 ID FL5FEANS0016 KNApSAcK_ID C00004605 NAME Candidol CAS_RN 35286-55-6 FORMULA C18H16O7 EXACTMASS 344.089602866 AVERAGEMASS 344.31543999999997 SMILES c(c1OC)c(O2)c(C(C(=C2c(c3)ccc(O)c3)O)=O)c(c1OC)OC M END
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