Mol:LBF20502SC01
From Metabolomics.JP
<pre>
Copyright: ARM project http://www.metabolome.jp/
22 21 0 0 0 0 0 0 0 0999 V2000
3.5915 -0.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1635 0.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7685 -0.6373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1635 0.6841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0415 0.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4915 -0.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9140 -0.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5565 0.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1165 -0.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7040 0.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2365 0.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1210 -0.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6160 0.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1110 -0.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6610 -0.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0735 0.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4585 -0.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0085 -0.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4210 0.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8335 -0.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3560 -0.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7685 0.0584 0.0000 C 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
2 4 2 0 0 0 0
1 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 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 2 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
15 14 2 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
20 19 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
S SKP 5
ID LBF20502SC01
FORMULA C20H30O2
EXACTMASS 302.224580204
AVERAGEMASS 302.451
SMILES C(C=CCC=CCCC=CCCC=CCCC(O)=O)C=CC
M END
</pre>
