Mol:BMCCQI--k009

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BMCCQI--k009.png

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 24 26  0  0  0  0  0  0  0  0999 V2000 
    4.4945    1.0708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
    3.5000    1.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0933    0.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.8364   -1.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.7024   -1.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    6.4345   -1.9074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
    7.3005   -1.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    7.3005   -0.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    6.4345    0.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.7024    0.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.8364   -0.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    5.5685   -1.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    5.5685   -0.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0000    2.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    8.1665   -1.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    6.4345    1.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.5000    2.9074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0000    2.0413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9704   -1.9074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.7024   -2.9074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    8.1665   -2.9074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    9.0326   -1.4074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    7.3005    1.5926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    5.5685    1.5926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
  1 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11  3  1  0  0  0  0 
  3  2  2  0  0  0  0 
  2  1  1  0  0  0  0 
 10 13  1  0  0  0  0 
 13 12  2  0  0  0  0 
 12  5  1  0  0  0  0 
  5  4  2  0  0  0  0 
  4 11  1  0  0  0  0 
 13  9  1  0  0  0  0 
  9  8  2  0  0  0  0 
  8  7  1  0  0  0  0 
  7  6  2  0  0  0  0 
  6 12  1  0  0  0  0 
  2 14  1  0  0  0  0 
 14 18  2  0  0  0  0 
 14 17  1  0  0  0  0 
  4 19  1  0  0  0  0 
  5 20  1  0  0  0  0 
  9 16  1  0  0  0  0 
 16 23  1  0  0  0  0 
 16 24  2  0  0  0  0 
  7 15  1  0  0  0  0 
 15 21  1  0  0  0  0 
 15 22  2  0  0  0  0 
S  SKP  7 
ID	BMCCQI--k009 
NAME	PQQH2 
FORMULA	C14H8N2O8 
EXACTMASS	332.028 
AVERAGEMASS	332.222 
SMILES	OC(=O)c(c3)nc(c31)c(c(C(O)=O)2)c(nc(C(O)=O)c2)c(O)c(O)1 
KEGG	http://www.genome.jp/dbget-bin/www_bget?compound+C01359 
M  END
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