Mol:LBF20207PG70

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

27 27  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 
  -1.5500    0.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -2.2930    0.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -2.2930   -0.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -3.0803   -0.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -3.5669    0.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -3.0803    0.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -1.4694   -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 
   2.1381    0.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   2.8524    0.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   3.5669    0.9800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   2.8524   -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 
   2.1028   -0.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   2.8145   -0.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   3.5267   -0.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -3.3353    1.6064    0.0000 O   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 
   0.0905    0.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   1.2573    0.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -3.3351   -1.3021    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  1 
10 24  1  6 
18 25  1  0 
18 26  1  0 
 5 27  1  6 

S SKP 6 ID LBF20207PG70 FORMULA C22H38O5 EXACTMASS 382.271924326 AVERAGEMASS 382.53412000000003 SMILES [C@@H]([C@@H]1C=C[C@@H](C(CCCC)(C)C)O)(C[C@@H](O)[C@@H]1CC=CCCCC(O)=O)O AUTODRAW FALSE M END