Mol:Beta-D-Talose.mol

 
 
 metabolomics.jp 
 12 12  0  0  0  0  0  0  0  0999 V2000 
    0.4369   -0.0589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8494   -0.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0561   -0.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7419   -0.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1545   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3612   -0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5388   -0.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1545    0.3107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6462   -0.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0561    0.2783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8494    0.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6462    0.7734    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 
  4  7  1  0 
  5  8  1  0 
  2  9  1  0 
  3 10  1  0 
  6 11  1  0 
 11 12  1  0 
S  SKP  6 
AUTODRAW	FALSE 
ID	Beta-D-Talose.mol 
FORMULA	C6H12O6 
EXACTMASS	180.063388116 
AVERAGEMASS	180.15588 
SMILES	OCC(O1)C(O)C(O)C(O)C(O)1 
M  END