Mol:FLIFWYNS0005
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 27 30 0 0 0 0 0 0 0 0999 V2000 -2.0044 -0.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0044 -0.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4481 -0.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8918 -0.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8918 -0.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4481 0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3355 -0.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2208 -0.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2208 -0.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3355 0.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7769 -0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7769 -1.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3717 -2.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9665 -1.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9665 -0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3717 -0.6422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7769 0.2988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3355 -1.6279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3781 -0.0222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5607 0.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4481 -1.6279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5605 -0.9856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5607 -2.0155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0785 0.7783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3641 1.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3641 2.0158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6496 0.7783 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 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 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 11 1 0 0 0 0 9 17 1 0 0 0 0 7 18 2 0 0 0 0 16 19 1 0 0 0 0 19 17 1 0 0 0 0 20 1 1 0 0 0 0 3 21 1 0 0 0 0 2 22 1 0 0 0 0 14 23 1 0 0 0 0 17 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 24 25 26 27 M SBL 1 1 27 M SMT 1 ^OCOCH3 M SBV 1 27 -4.6793 3.9017 S SKP 8 ID FLIFWYNS0005 KNApSAcK_ID C00009988 NAME Repenol;6a,12a-Dehydro-3,9,10,11-tetrahydroxy-6-acetoxyrotenone CAS_RN 128486-16-8 FORMULA C18H12O9 EXACTMASS 372.048131982 AVERAGEMASS 372.28247999999996 SMILES O(c12)C(C(O3)=C(C(c(c4O)c3cc(c4O)O)=O)c1ccc(O)c2)OC(C)=O M END