Mol:LBF12202HO01
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 18 18 0 0 1 0 0 0 0 0999 V2000 -1.9103 0.7803 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4067 0.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9323 -0.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1472 -0.3128 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1320 0.5094 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1234 1.5778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0904 -1.0484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4445 -0.7378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2732 -0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2732 0.4778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4445 0.8999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9827 -0.7515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6922 -0.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6922 0.4847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 -0.7528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4067 -1.5778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9813 0.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6958 0.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 4 0 0 0 3 7 2 0 0 0 0 4 8 1 4 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 5 11 1 4 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 10 17 1 0 0 0 0 17 18 2 0 0 0 0 S SKP 5 ID LBF12202HO01 FORMULA C13H18O5 EXACTMASS 254.11542368599999 AVERAGEMASS 254.27902 SMILES O=CC=CC(C(O)1)C(CCCC(=O)OC)C(=O)C1 M END
</pre>