Mol:FL4DCDNI0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 29 31 0 0 0 0 0 0 0 0999 V2000 -1.8567 -0.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3359 -1.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8150 -0.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8150 -0.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3359 0.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8567 -0.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2941 -1.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2268 -0.9016 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2268 -0.3001 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2941 0.0006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2941 -1.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3359 -1.8032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8109 0.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3328 -0.2642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8547 0.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8547 0.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3328 0.9410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8109 0.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8547 0.6397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7629 -1.4377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3359 0.6015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8562 0.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8562 1.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3766 1.8032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3359 1.8032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5937 1.5042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0140 2.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2140 0.3186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7141 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 7 11 2 0 0 0 0 2 12 1 0 0 0 0 9 13 1 6 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 17 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 16 19 1 0 0 0 0 8 20 1 1 0 0 0 5 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 17 26 1 0 0 0 0 26 27 1 0 0 0 0 6 28 1 0 0 0 0 28 29 1 0 0 0 0 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 28 29 M SBL 2 1 30 M SMT 2 OCH3 M SVB 2 30 -2.214 0.3186 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 26 27 M SBL 1 1 28 M SMT 1 OCH3 M SVB 1 28 1.5937 1.5042 S SKP 8 ID FL4DCDNI0001 KNApSAcK_ID C00008641 NAME Scariosin CAS_RN 143557-94-2 FORMULA C22H24O7 EXACTMASS 400.152203122 AVERAGEMASS 400.42176000000006 SMILES O(C)c(c(CC=C(C)C)1)cc(O)c(C3=O)c1O[C@@H]([C@H]3O)c(c2)cc(OC)c(O)c2 M END