Mol:LBF182nnXX01
From Metabolomics.JP
<pre>
Copyright: ARM project http://www.metabolome.jp/
20 20 0 0 1 0 0 0 0 0999 V2000
-4.8833 -0.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6001 -1.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7751 -0.9845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5495 -0.1898 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-4.2330 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9639 0.3589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3808 -0.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7978 0.3589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2148 -0.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6319 0.3589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0489 -0.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5342 0.3589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1172 -0.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7002 0.3589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2831 -0.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8661 0.3589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4492 -0.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1655 0.1883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8833 -0.2228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1642 1.0161 0.0000 O 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
4 3 1 4 0 0 0
4 5 1 0 0 0 0
1 5 1 0 0 0 0
4 6 1 0 0 0 0
6 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 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
S SKP 5
ID LBF182nnXX01
FORMULA C18H32O2
EXACTMASS 280.240230268
AVERAGEMASS 280.44548000000003
SMILES OC(=O)CCCCCCCCCCCCC(C1)C=CC1
M END
</pre>
