Mol:D-Sorbose.mol

 
 
 metabolomics.jp 
 15 14  0  0  0  0  0  0  0  0999 V2000 
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8250   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8250   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0000   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8250   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8250   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8250    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8250    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0000    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8250    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0000   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7145   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0000    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7145    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
  1  2  1  0 
  2  3  1  0 
  2  4  1  0 
  2  5  1  0 
  5  6  1  0 
  5  7  1  0 
  1  8  1  0 
  1  9  1  0 
  1 10  1  0 
 10 11  2  0 
  5 12  1  0 
 12 13  1  0 
 10 14  1  0 
 14 15  1  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  12  13 
M  SBL   1  1  11 
M  SMT   1 CH2OH 
M  SBV   1  11    0.0000    0.8250 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  14  15 
M  SBL   2  1  13 
M  SMT   2 CH2OH 
M  SBV   2  13    0.0000   -0.8250 
S  SKP  6 
AUTODRAW	FALSE 
ID	D-Sorbose.mol 
FORMULA	C6H12O6 
EXACTMASS	180.063388116 
AVERAGEMASS	180.15588 
SMILES	OCC(=O)C([H])(O)C([H])(O)C([H])(O)CO 
M  END