Mol:LBF21307PG06
From Metabolomics.JP
<pre>
Copyright: ARM project http://www.metabolome.jp/
26 26 0 0 0 0 0 0 0 0999 V2000
7.6880 -0.7298 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3790 -1.6809 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1880 -2.2687 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9971 -1.6809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6880 -0.7298 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1002 0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4280 -1.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5070 0.9927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9192 1.8017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3259 2.7153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7382 3.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1449 4.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5571 5.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2200 -2.9681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2690 -3.2771 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3179 -3.5861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1100 -4.5642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1590 -4.8733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9511 -5.8514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -6.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5780 -4.2281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2758 0.0792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1880 -3.2687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9600 -2.3260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5626 5.1423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9638 6.1604 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
5 1 1 0 0 0 0
5 22 1 1 0 0 0
3 23 1 1 0 0 0
1 6 1 1 0 0 0
2 7 1 6 0 0 0
6 8 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
12 13 1 0 0 0 0
7 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 24 1 6 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
15 21 1 1 0 0 0
13 25 1 0 0 0 0
13 26 2 0 0 0 0
S SKP 5
ID LBF21307PG06
FORMULA C21H36O5
EXACTMASS 368.256274262
AVERAGEMASS 368.50754
SMILES C(=C[C@H]([C@H]1CC=CCCCC(O)=O)[C@@H](C[C@@H]1O)O)[C@](C)(O)CCCCC
M END
</pre>
