Mol:LBF20207PG58


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

26 26  0  0  0  0  0  0  0  0999 V2000 
  -0.8354    0.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -1.5499    0.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -2.2929    0.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -2.2929   -0.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -3.0802   -0.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -3.5668    0.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -3.0802    0.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -1.4693   -0.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -0.7550   -0.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -0.0405   -0.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -0.0076    0.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   0.7092    0.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   1.4237    0.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   2.1380    0.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   2.8523    0.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   3.5668    0.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   2.8523   -0.2412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   0.6739   -0.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   1.3883   -0.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   2.1027   -0.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   2.8144   -0.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   3.5265   -0.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -3.3352    1.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
  -3.3351   -1.4229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   0.5429   -1.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -0.6239   -1.4856    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  1  6 
10 25  1  1 
10 26  1  6 

S SKP 6 ID LBF20207PG58 FORMULA C21H36O5 EXACTMASS 368.256274262 AVERAGEMASS 368.50754 SMILES C(=C[C@H]([C@H]1CC=CCCCC(O)=O)[C@@H](C[C@@H]1O)O)[C@](C)(O)CCCCC AUTODRAW FALSE M END