Mol:LBF20406CV01
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
27 28 0 0 0 0 0 0 0 0999 V2000
6.6359 0.2236 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3269 -0.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1359 -1.3153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9449 -0.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6359 0.2236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3758 -1.0365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6848 0.5326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4769 1.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5258 1.8197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3179 2.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3669 3.1069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1590 4.0851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2079 4.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 5.3722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1679 -2.0147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2168 -2.3237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0089 -3.3018 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1999 -4.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1781 -4.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6781 -4.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5019 1.7236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5019 2.7236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1359 -2.3153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0954 -3.7086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4568 -5.3722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6359 1.2236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3679 1.2236 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
2 6 2 0 0 0 0
1 7 1 6 0 0 0
7 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
3 23 2 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
6 15 1 0 0 0 0
15 16 2 0 0 0 0
17 16 1 0 0 0 0
17 24 1 1 0 0 0
24 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
17 20 1 0 0 0 0
18 25 2 0 0 0 0
1 26 1 1 0 0 0
26 21 1 0 0 0 0
21 27 2 0 0 0 0
21 22 1 0 0 0 0
S SKP 5
ID LBF20406CV01
FORMULA C22H28O5
EXACTMASS 372.193674006
AVERAGEMASS 372.45472000000007
SMILES CC(=O)O[C@@](CC=CCCCCC)(C=2)C(C(C2)=O)=CC=C[C@H](O1)CCC(=O)1
M END
