Mol:LBF227nnPG01
From Metabolomics.JP
<pre>
Copyright: ARM project http://www.metabolome.jp/
27 28 0 0 0 0 0 0 0 0999 V2000
3.7601 0.9741 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5691 1.5618 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2601 2.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2601 2.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9511 1.5618 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5691 1.5618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7601 -0.0259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0691 2.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6261 -0.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6261 -1.5259 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4921 -2.0259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4921 -3.0259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0691 2.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5691 3.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5691 3.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0691 4.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0691 4.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6261 -3.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6261 -4.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4921 -5.0259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3581 -4.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3581 -3.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8479 3.3219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7601 -2.0259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 1.2528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5691 3.2939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5691 5.0259 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
3 23 2 0 0 0 0
2 6 1 6 0 0 0
1 7 1 1 0 0 0
6 8 1 0 0 0 0
7 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
8 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
10 24 1 6 0 0 0
5 25 1 6 0 0 0
12 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 12 1 0 0 0 0
17 26 1 0 0 0 0
17 27 2 0 0 0 0
S SKP 5
ID LBF227nnPG01
FORMULA C22H28O5
EXACTMASS 372.193674006
AVERAGEMASS 372.45472000000007
SMILES O[C@@H](Cc(c2)cccc2)C=C[C@H]([C@H]1CC=CCCCC(O)=O)[C@@H](CC(=O)1)O
M END
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