Mol:BMMCQN--s005

Revision as of 09:00, 14 March 2009

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 52 52  0  0  0  0  0  0  0  0999 V2000 
    3.7321   10.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.7321   11.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.5981   12.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    5.4641   11.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    5.4641   10.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.5981   10.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0000   11.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    5.4641   13.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.5981    9.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    5.4641    8.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    5.4641    7.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    6.3301    7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    6.3301    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    7.1962    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    7.1962    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    8.0622    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    8.0622    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    8.9282    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    8.9282    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    9.7942    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    9.7942    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   10.6603   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   10.6603   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   11.5263   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   11.5263   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   12.3923   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   12.3923   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   13.2583   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   13.2583   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   14.1244   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   14.1244   -7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   14.9904   -7.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   14.9904   -8.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   15.8564   -9.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   15.8564  -10.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   16.7224  -10.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   16.7224  -11.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   17.5885  -12.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   17.5885  -13.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   18.4545  -13.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.5981    7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    6.3301    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    8.0622    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    9.7942   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   11.5263   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   13.2583   -7.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   14.9904  -10.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   16.7224  -13.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8660   10.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8660   12.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.5981   13.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    6.3301   12.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
  3  4  1  0  0  0  0 
  3  2  2  0  0  0  0 
  2  1  1  0  0  0  0 
  1  6  1  0  0  0  0 
  6  5  2  0  0  0  0 
  5  4  1  0  0  0  0 
  4 52  2  0  0  0  0 
  1 49  2  0  0  0  0 
  3 51  1  0  0  0  0 
 51  8  1  0  0  0  0 
  2 50  1  0  0  0  0 
 50  7  1  0  0  0  0 
  6  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 41  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  2  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 38 39  2  0  0  0  0 
 39 48  1  0  0  0  0 
 15 42  1  0  0  0  0 
 19 43  1  0  0  0  0 
 23 44  1  0  0  0  0 
 27 45  1  0  0  0  0 
 31 46  1  0  0  0  0 
 35 47  1  0  0  0  0 
 39 40  1  0  0  0  0 
S  SKP  7 
ID	BMMCQN--s005 
NAME	3-Demethyl-ubiquinone 
FORMULA	C48H72O4 
EXACTMASS	712.543 
AVERAGEMASS	713.0828 
SMILES	C(CC=C(CCC=C(C)CCC=C(C)CCC=C(C)C)C)C(=CCCC(=CCCC(=CCCC(=CCc(c1)c(c(OC)c(c1=O)OC)=O)C)C)C)C 
KEGG	http://www.genome.jp/dbget-bin/www_bget?compound+C03226 
M  END