Mol:FL4DALNI0004
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 33 35 0 0 0 0 0 0 0 0999 V2000 -1.0760 -0.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5551 -1.2214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0342 -0.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0342 -0.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5551 -0.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0760 -0.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4866 -1.2214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0075 -0.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0075 -0.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4866 -0.0185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4866 -1.7453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5916 0.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1135 -0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6354 0.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6354 0.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1135 0.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5916 0.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5436 -1.4567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1570 0.9218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5827 -0.0267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5551 0.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0755 0.8828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0755 1.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5959 1.7841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5551 1.7841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5959 0.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1162 0.8828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6366 0.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1570 0.8828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6366 -0.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0701 0.9218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0094 -1.3716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2949 -1.7841 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 9 12 1 6 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 1 0 0 0 15 19 1 0 0 0 0 6 20 1 0 0 0 0 5 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 22 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 17 31 1 0 0 0 0 2 32 1 0 0 0 0 32 33 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 32 33 M SBL 1 1 34 M SMT 1 OCH3 M SBV 1 34 -7.7400 4.0861 S SKP 8 ID FL4DALNI0004 KNApSAcK_ID C00008650 NAME Kushenol I CAS_RN 99119-69-4 FORMULA C26H30O7 EXACTMASS 454.199153314 AVERAGEMASS 454.5122 SMILES COc(c1)c(C(=O)2)c(OC(c(c3)c(cc(O)c3)O)C(O)2)c(c1O)CC(C(C)=C)CC=C(C)C M END
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