Mol:LBF222nnPG01

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

27 28  0  0  0  0  0  0  0  0999 V2000 
  -0.8354    0.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -1.5499    1.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -2.2928    0.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -2.2928   -0.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -3.0802   -0.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -3.5666    0.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -3.0802    1.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -1.4693   -0.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -0.7549   -0.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -0.0404   -0.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -0.0075    0.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   0.7091    1.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   1.4237    0.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   2.1379    1.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   2.8523    0.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   3.5666    1.1863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   2.8523    0.0859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   0.6738   -0.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   1.3883   -0.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -0.0404   -1.4003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
  -3.3349    1.8128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
  -3.3358   -1.0985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   1.3883   -1.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   2.1028   -1.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   2.8173   -1.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   2.8173   -0.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   2.1028   -0.1628    0.0000 C   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 
10 20  1  6 
 7 21  2  0 
 5 22  1  6 
19 23  2  0 
23 24  1  0 
24 25  2  0 
25 26  1  0 
26 27  2  0 
27 19  1  0 

S SKP 6 ID LBF222nnPG01 FORMULA C22H28O5 EXACTMASS 372.193674006 AVERAGEMASS 372.45472000000007 SMILES O[C@@H](Cc(c2)cccc2)C=C[C@H]([C@H]1CC=CCCCC(O)=O)[C@@H](CC(=O)1)O AUTODRAW FALSE M END