Mol:Alpha-L-Sorbose 6.mol

 
 
 metabolomics.jp 
 12 12  0  0  0  0  0  0  0  0999 V2000 
   -0.9467    0.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3592   -0.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5659   -0.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2321   -0.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6447    0.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1486   -0.0380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6447    1.0136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0290   -0.3123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9784   -1.0136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1561   -0.3123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4416   -0.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1561    0.3876    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 
 11 12  1  0 
S  SKP  6 
AUTODRAW	FALSE 
ID	Alpha-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