Mol:Beta-D-Sorbose 5.mol

 
 
 metabolomics.jp 
 12 12  0  0  0  0  0  0  0  0999 V2000 
    0.0000   -0.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7969   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7969   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3204   -0.6986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3844    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4125    0.5708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7969   -1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5114    0.0553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5114    0.0553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0989    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0989    1.5947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5114   -1.5947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
  2  1  1  1 
  3  1  1  1 
  1  4  1  0 
  3  5  1  0 
  5  6  1  0 
  6  2  1  0 
  2  7  1  0 
  2  8  1  0 
  3  9  1  0 
  5 10  1  0 
 10 11  1  0 
  7 12  1  0 
S  SKP  6 
AUTODRAW	FALSE 
ID	Beta-D-Sorbose 5.mol 
FORMULA	C6H12O6 
EXACTMASS	180.063388116 
AVERAGEMASS	180.15588 
SMILES	OCC(O1)C(O)C(O)C(O)(CO)1 
M  END