Mol:FL4DALNI0006
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 34 36 0 0 0 0 0 0 0 0999 V2000 -1.0242 -0.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5033 -1.2214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0176 -0.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0176 -0.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5033 -0.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0242 -0.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5385 -1.2214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0594 -0.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0594 -0.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5385 -0.0185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5385 -1.7453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6435 0.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1654 -0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6873 0.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6873 0.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1654 0.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6435 0.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5954 -1.4567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2088 0.9218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5309 -0.0267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5033 0.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0237 0.8828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0237 1.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5440 1.7841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5033 1.7841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5440 0.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0644 0.8828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5848 0.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1052 0.8828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5848 -0.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1219 0.9218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2088 0.2221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9576 -1.3716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2431 -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 1 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 28 32 1 0 0 0 0 2 33 1 0 0 0 0 33 34 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 33 34 M SBL 1 1 35 M SMT 1 OCH3 M SBV 1 35 -7.6882 4.0861 S SKP 8 ID FL4DALNI0006 KNApSAcK_ID C00008652 NAME Kushenol H CAS_RN 99119-70-7 FORMULA C26H32O8 EXACTMASS 472.20971799999995 AVERAGEMASS 472.52747999999997 SMILES C(C(C)=C)(Cc(c12)c(cc(OC)c1C(=O)C(O)C(c(c3)c(cc(O)c3)O)O2)O)CCC(C)(C)O M END
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