Mol:Alpha-L-Talose.mol

 
 
 metabolomics.jp 
 12 12  0  0  0  0  0  0  0  0999 V2000 
   -0.0400    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4525   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3407   -0.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1388   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5514    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7581    0.1306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5514    1.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1388   -1.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2426   -0.7139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4525   -1.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8369    0.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5514    0.5562    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 
  1 11  1  0 
 11 12  1  0 
S  SKP  6 
AUTODRAW	FALSE 
ID	Alpha-L-Talose.mol 
FORMULA	C6H12O6 
EXACTMASS	180.063388116 
AVERAGEMASS	180.15588 
SMILES	OCC(O1)C(O)C(O)C(O)C(O)1 
M  END