Mol:LBPR02010013
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
22 22 0 0 0 0 0 0 0 0999 V2000
-2.5163 -0.4008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5163 0.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8027 -0.8133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0904 -0.4008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0904 0.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8027 0.8353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3754 0.8367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8027 1.6603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8027 -1.6383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3754 -0.8133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3720 -0.4228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0865 -0.8353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8010 -0.4228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5155 -0.8353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2299 -0.4228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0865 -1.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9444 -0.8353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6424 0.2917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2299 -0.8133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9444 -0.4008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2299 0.8353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2299 1.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
2 6 1 0 0 0 0
7 5 1 0 0 0 0
6 8 2 0 0 0 0
3 9 2 0 0 0 0
4 10 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
12 16 1 0 0 0 0
15 17 1 0 0 0 0
15 18 2 0 0 0 0
10 11 1 0 0 0 0
1 19 1 0 0 0 0
19 20 1 0 0 0 0
2 21 1 0 0 0 0
21 22 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 19 20
M SBL 1 1 19
M SMT 1 OCH3
M SBV 1 19 -8.4096 4.7775
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 21 22
M SBL 2 1 21
M SMT 2 OCH3
M SBV 2 21 -8.4096 5.6011
S SKP 5
ID LBPR02010013
FORMULA C16H20O6
EXACTMASS 308.125988372
AVERAGEMASS 308.3264
SMILES OC(=O)CCC(C)=CCc(c(C)1)c(=O)c(OC)c(OC)c(=O)1
M END
