Mol:LBF20307PG03
From Metabolomics.JP
<pre>
Copyright: ARM project http://www.metabolome.jp/
24 24 0 0 0 0 0 0 0 0999 V2000
2.5878 1.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2788 0.1808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0878 -0.4070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8968 0.1808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5878 1.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1756 1.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8479 -0.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0558 -1.1064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0068 -1.4154 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2147 -2.3935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1658 -2.7026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3737 -3.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3248 -3.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5327 -4.9679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1701 1.8363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7579 2.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7524 2.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3402 3.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3347 3.2453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9225 4.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 1.9409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7500 -0.7463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5158 4.9679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9170 3.9498 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 2 0 0 0 0
1 5 1 0 0 0 0
5 6 1 0 0 0 0
1 21 2 0 0 0 0
7 8 2 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
9 22 1 6 0 0 0
6 15 1 0 0 0 0
15 16 2 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
19 20 1 0 0 0 0
4 7 1 0 0 0 0
20 23 1 0 0 0 0
20 24 2 0 0 0 0
S SKP 5
ID LBF20307PG03
FORMULA C20H30O4
EXACTMASS 334.21440944799997
AVERAGEMASS 334.4498
SMILES C(CC[C@@H](O)C=CC(=C1CC=CCCCC(O)=O)CCC(=O)1)CC
M END
</pre>
