Mol:Beta-L-Sorbose 6.mol

 
 
 metabolomics.jp 
 12 12  0  0  0  0  0  0  0  0999 V2000 
   -0.5895   -0.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0020   -0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2087   -0.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5894   -0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0020   -0.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2086   -0.2443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0020    0.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3862   -0.5186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6212   -1.2199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7988   -0.5186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7988   -0.2312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7164    1.2199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
  1  2  1  0 
  2  3  1  1 
  3  4  1  1 
  5  4  1  1 
  5  6  1  0 
  6  1  1  0 
  5  7  1  0 
  4  8  1  0 
  3  9  1  0 
  2 10  1  0 
  5 11  1  0 
  7 12  1  0 
S  SKP  6 
AUTODRAW	FALSE 
ID	Beta-L-Sorbose 6.mol 
FORMULA	C6H12O6 
EXACTMASS	180.063388116 
AVERAGEMASS	180.15588 
SMILES	OCC(O)(O1)C(O)C(O)C(O)C1 
M  END