Mol:FLIDQUNS0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 24 27 0 0 0 0 0 0 0 0999 V2000 -2.1039 0.8582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1039 0.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5476 -0.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9913 0.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9913 0.8582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5476 1.1794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4350 -0.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1213 0.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1213 0.8582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4350 1.1794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6774 -0.1052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6774 -0.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2722 -1.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8670 -0.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8670 -0.1052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2722 0.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4292 -0.7918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4612 -1.1351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2722 -1.8215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5476 1.8215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4612 1.4770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9612 2.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5693 0.8222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2837 0.4097 0.0000 C 0 0 0 0 0 0 0 0 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 2 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 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 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 1 0 0 0 0 1 2 1 0 0 0 0 12 17 1 0 0 0 0 14 18 2 0 0 0 0 13 19 2 0 0 0 0 6 20 1 0 0 0 0 1 21 1 0 0 0 0 21 22 1 0 0 0 0 16 23 1 0 0 0 0 23 24 1 0 0 0 0 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 23 24 M SBL 2 1 26 M SMT 2 OCH3 M SVB 2 26 1.5693 0.8222 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 21 22 M SBL 1 1 24 M SMT 1 OCH3 M SVB 1 24 -2.4612 1.477 S SKP 8 ID FLIDQUNS0002 KNApSAcK_ID C00009706 NAME Bryaquinone CAS_RN 57684-35-2 FORMULA C17H12O7 EXACTMASS 328.058302738 AVERAGEMASS 328.27297999999996 SMILES COc(c4)c(O)c(O3)c(c4)c(o1)c(C3)c(c(OC)2)c(c(=O)c(=O)c2)1 M END