Mol:LBF20406CV03

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 32 32  0  0  0  0  0  0  0  0999 V2000 
    8.9664    0.3466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    8.6574   -0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    9.4664   -1.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   10.2754   -0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    9.9664    0.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    7.7063   -0.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    7.4984   -1.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    8.0154    0.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    7.8074    1.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    6.8564    1.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    6.6485    2.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    5.6974    3.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    5.4895    4.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.5385    4.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.3305    5.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    6.5474   -2.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    6.3395   -3.1788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
    5.3884   -3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.6453   -2.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.6942   -3.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    9.8324    1.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    9.8324    2.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.4010    0.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    5.1442   -0.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0000   -2.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    9.4664   -2.1923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    8.9664    1.3466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.6089    0.9942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   10.6985    1.3466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.4500   -0.2930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9511   -2.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.4863   -4.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  1  5  1  0  0  0  0 
  2  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  1  8  1  6  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3 26  2  0  0  0  0 
  1 27  1  1  0  0  0 
  7 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 17 28  1  6  0  0  0 
 27 21  1  0  0  0  0 
 21 29  2  0  0  0  0 
 21 22  1  0  0  0  0 
 28 23  1  0  0  0  0 
 23 30  2  0  0  0  0 
 23 24  1  0  0  0  0 
 20 31  1  0  0  0  0 
 20 32  2  0  0  0  0 
 31 25  1  0  0  0  0 
S  SKP  5 
ID	LBF20406CV03 
FORMULA	C25H34O7 
EXACTMASS	446.230453442 
AVERAGEMASS	446.53326000000004 
SMILES	O(C(C)=O)[C@@](C1=CC=C[C@H](CCC(OC)=O)OC(C)=O)(CC=CCCCCC)C=CC1=O 
M  END