Mol:LBF20307PG21
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
24 25 0 0 0 0 0 0 0 0999 V2000
3.2567 0.0067 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2567 0.0067 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0979 -0.5339 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6712 -1.9198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5332 -1.5857 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4367 0.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9367 0.8728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9367 0.8728 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4367 1.7388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4367 1.7388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9367 2.6048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9367 2.6048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4367 3.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4154 -0.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -1.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1423 -2.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7972 -3.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7567 -3.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7162 -3.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3710 -2.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8400 -2.2153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4367 0.0067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5133 -1.4435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2807 -2.8488 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
2 6 1 1 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 22 1 6 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
5 21 1 6 0 0 0
1 14 1 6 0 0 0
14 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
3 23 1 6 0 0 0
20 23 1 0 0 0 0
20 24 2 0 0 0 0
S SKP 5
ID LBF20307PG21
FORMULA C20H32O4
EXACTMASS 336.23005951199997
AVERAGEMASS 336.46567999999996
SMILES C(CC[C@H](O)C=C[C@@H]([C@H]12)[C@H]([C@@H](O)C2)CC=CCCCC(=O)O1)CC
M END
