Mol:LBF20207PG60

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

25 25  0  0  0  0  0  0  0  0999 V2000 
  -0.8354    0.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -1.5499    0.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -2.2929    0.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -2.2929   -0.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -3.0802   -0.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -3.5668    0.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -3.0802    0.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -1.4693   -0.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -0.7550   -0.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -0.0405   -0.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -0.0076    0.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   0.7092    0.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   1.4237    0.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   2.1380    0.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   2.8523    0.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   3.5668    0.9800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   2.8523   -0.1204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   0.6739   -0.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   1.3883   -0.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   2.1027   -0.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   2.8144   -0.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   3.5265   -0.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -3.3352    1.6064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
  -3.3351   -1.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -0.0405   -1.6064    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  1  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  1  6 
 5 24  2  0 
10 25  2  0 

S SKP 6 ID LBF20207PG60 FORMULA C21H32O4 EXACTMASS 348.23005951199997 AVERAGEMASS 348.47637999999995 SMILES C(CCC(=O)C=C[C@@H](C1=C)[C@H]([C@H](C1)O)CC=CCCCC(O)=O)CC AUTODRAW FALSE M END