Mol:LBF20307PG39

Copyright: ARM project http://www.metabolome.jp/

24 24  0  0  0  0  0  0  0  0999 V2000 
  -0.8211    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -1.5356    1.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -2.3073    0.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -2.3073   -0.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -3.0947   -0.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -3.5812    0.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -3.0947    0.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -1.4757   -0.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -0.7612   -0.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -0.0468   -0.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   0.0067    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   0.7236    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   1.4381    0.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   2.1523    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   2.8668    0.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   3.5812    1.1137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   2.8668    0.0132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   0.6677   -0.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   1.3822   -0.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   2.0963   -0.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   2.8084   -0.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   3.5203   -0.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -3.3495    1.5967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
  -0.0468   -1.5967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
 1  2  1  0 
 3  2  1  6 
 3  4  1  0 
 4  5  1  0 
 5  6  2  0 
 6  7  1  0 
 7  3  1  0 
 4  8  1  1 
 8  9  2  0 
 9 10  1  0 
 1 11  2  0 
11 12  1  0 
12 13  1  0 
13 14  1  0 
14 15  1  0 
15 16  1  0 
15 17  2  0 
10 18  1  0 
18 19  1  0 
19 20  1  0 
20 21  1  0 
21 22  1  0 
 7 23  2  0 
10 24  1  1 

S SKP 6 ID LBF20307PG39 FORMULA C20H30O4 EXACTMASS 334.21440944799997 AVERAGEMASS 334.4498 SMILES C(CC[C@H](O)C=C[C@H]([C@H]1CC=CCCCC(O)=O)C=CC(=O)1)CC AUTODRAW FALSE M END