Mol:FL1DRTNI0001
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 26 27 0 0 0 0 0 0 0 0999 V2000 1.2228 -3.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8771 -2.7414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8771 -1.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2228 -1.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5684 -1.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5684 -2.7414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2228 -3.7299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2228 -1.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6127 -0.6706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6127 0.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0447 0.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0447 1.1605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6915 1.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3384 1.1605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3384 0.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6915 0.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4876 1.4678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8771 1.4715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6915 2.2270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0071 2.6221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4980 2.3305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0071 3.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5371 3.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0071 3.7299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5265 3.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7848 -0.6983 0.0000 O 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 1 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 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 12 17 1 0 0 0 0 14 18 1 0 0 0 0 13 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 8 26 2 0 0 0 0 S SKP 8 ID FL1DRTNI0001 KNApSAcK_ID C00011120 NAME Brosimacutin I CAS_RN 350221-46-4 FORMULA C20H24O6 EXACTMASS 360.1572885 AVERAGEMASS 360.40096 SMILES c(c1CCC(=O)c(c2)ccc(O)c2)cc(c(CC(O)C(C)(C)O)c(O)1)O M END
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