Mol:FLIBALNP0005
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 31 34 0 0 0 0 0 0 0 0999 V2000 -0.3347 0.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3347 -0.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2216 -0.3619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7779 -0.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7779 0.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2216 0.9228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3342 -0.3619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8905 -0.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8905 0.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3342 0.9228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4466 -0.3618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4466 -1.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0413 -1.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6361 -1.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6361 -0.3618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0413 -0.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3342 -1.0040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8524 -1.3917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2216 -1.0040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2309 -1.3920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8911 0.9228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4474 0.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4474 -0.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8911 -0.3619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4474 1.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9882 0.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5172 0.5948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0224 0.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5429 0.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2309 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5429 1.3870 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 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 1 0 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 11 2 0 0 0 0 7 17 2 0 0 0 0 12 18 1 0 0 0 0 3 19 1 0 0 0 0 20 14 1 0 0 0 0 21 1 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 2 1 0 0 0 0 22 25 1 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 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 S SKP 8 ID FLIBALNP0005 KNApSAcK_ID C00009561 NAME Lespedeol B CAS_RN 51581-04-5 FORMULA C25H26O6 EXACTMASS 422.172938564 AVERAGEMASS 422.47033999999996 SMILES C(c14)=CC(C)(Oc1cc(c3c4O)OCC(C(=O)3)c(c2)c(cc(O)c2)O)CCC=C(C)C M END
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