Mol:BMMCACXXo005

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 13 13  0  0  1  0  0  0  0  0999 V2000 
   -1.5461   -0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0331   -0.8692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -0.2601   -0.5810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   -0.2953    0.2432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   -1.0901    0.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2466   -1.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5368   -0.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4191    0.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1336    0.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6327    1.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5461   -0.4712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7503   -1.5914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4295    1.6661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  4  0  0  0 
  5  1  1  0  0  0  0 
  2  6  1  4  0  0  0 
  3  7  1  4  0  0  0 
  4  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  9 11  2  0  0  0  0 
  7 12  2  0  0  0  0 
 10 13  2  0  0  0  0 
S  SKP  6 
ID	BMMCACXXo005 
NAME	Iridotrial 
FORMULA	C10H14O3 
EXACTMASS	182.0942 
AVERAGEMASS	182.2163 
SMILES	O=CC(C=O)[C@@H](C1)[C@H](C=O)[C@@H](C)C1 
M  END