Mol:Beta-D-Idose.mol

 
 
 metabolomics.jp 
 12 12  0  0  0  0  0  0  0  0999 V2000 
    0.4369    0.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8494   -0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0561   -0.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7419   -0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1545    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3612    0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7419   -1.1859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1545    0.7232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6462   -0.1474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0561    0.6908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8494    0.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6462    1.1859    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-Idose.mol 
FORMULA	C6H12O6 
EXACTMASS	180.063388116 
AVERAGEMASS	180.15588 
SMILES	OCC(O1)C(O)C(O)C(O)C(O)1 
M  END