Mol:BMMCACDEk008

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 13 13  0  0  1  0  0  0  0  0  1 V2000 
   21.7716   -4.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   20.6198   -5.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   20.6198   -6.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   21.7716   -7.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   22.9234   -6.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   22.9234   -5.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   19.4680   -7.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   19.4680   -8.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   18.3161   -9.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   21.7716   -3.4015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   19.4680   -4.7314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   17.1643   -8.7215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   18.3161  -10.7165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  1  1  0  0  0  0 
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  2 11  1  1  0  0  0 
  1 10  1  1  0  0  0 
  3  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 12  1  0  0  0  0 
  9 13  2  0  0  0  0 
S  SKP  8 
ID	BMMCACDEk008 
NAME	3- [(5S,6R) -5,6-Dihydroxycyclohexa-1,3-dien-1-yl] propanoic acid 
CAS_RN	78368-36-2 
AUTODRAW	false 
FORMULA	C9H12O4 
EXACTMASS	184.0735 
AVERAGEMASS	184.1891 
SMILES	OC(=O)CCC(=C1)C(O)C(O)C=C1 
KEGG	http://www.genome.jp/dbget-bin/www_bget?compound+C11588 
M  END