Mol:LBF20207PG03
From Metabolomics.JP
<pre>
Copyright: ARM project http://www.metabolome.jp/
25 25 0 0 0 0 0 0 0 0999 V2000
4.9641 3.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6551 2.4139 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4641 1.8261 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2731 2.4139 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9641 3.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2242 2.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9673 2.7740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 0.8261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 0.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -0.6739 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7321 -1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -2.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -3.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -4.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9184 2.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6615 3.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6126 2.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3557 3.4942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3068 3.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -1.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5519 4.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7040 2.1048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5147 2.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0499 3.8543 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
6 7 1 0 0 0 0
8 9 2 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
10 21 1 6 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
5 22 2 0 0 0 0
7 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
19 20 1 0 0 0 0
2 23 1 6 0 0 0
4 6 1 6 0 0 0
3 8 1 1 0 0 0
20 24 1 0 0 0 0
20 25 2 0 0 0 0
S SKP 5
ID LBF20207PG03
FORMULA C20H34O5
EXACTMASS 354.240624198
AVERAGEMASS 354.48096000000004
SMILES C(CC[C@@H](O)C=C[C@H]([C@H]1CCCCCCC(O)=O)[C@@H](CC1=O)O)CC
M END
</pre>
