Mol:BMCCPTFO0012

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 32 34  0  0  1  0  0  0  0  0999 V2000 
    3.7321    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8660    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8660    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
    3.7321    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    5.4641    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
    6.3301    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    6.3301    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    5.4641    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
    7.1962    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    8.0622    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
    4.5981    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.5981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0000    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
    8.9282    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    8.9282    0.2500    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 
    9.7942    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   11.5263   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   12.3923    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
   14.1244    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   13.2583   -0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   13.2583   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   14.1244   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   14.1244   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.7321    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   11.5263   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   14.9904   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   14.1244    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   13.2583   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   14.9904   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
  3  4  1  0  0  0  0 
  3  2  1  0  0  0  0 
  2  1  2  0  0  0  0 
  1 11  1  0  0  0  0 
 12  4  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
 11 12  2  0  0  0  0 
 17 20  1  0  0  0  0 
 11  8  1  0  0  0  0 
 20 21  1  0  0  0  0 
  8  7  2  0  0  0  0 
 20 28  2  0  0  0  0 
  7  6  1  0  0  0  0 
 23 21  1  0  0  0  0 
  6  5  2  0  0  0  0 
 23 24  1  1  0  0  0 
  5 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
  4 27  2  0  0  0  0 
 23 22  1  0  0  0  0 
  2 13  1  0  0  0  0 
 22 30  1  0  0  0  0 
  6  9  1  0  0  0  0 
 22 29  2  0  0  0  0 
  9 10  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 31  1  0  0  0  0 
 10 14  1  0  0  0  0 
 26 32  2  0  0  0  0 
S  SKP  7 
ID	BMCCPTFO0012 
NAME	Folic acid 
FORMULA	C19H19N7O6 
EXACTMASS	441.1396 
AVERAGEMASS	441.3977 
SMILES	c(c21)(ncc(CNc(c3)ccc(c3)C(=O)N[C@H](CCC(O)=O)C(O)=O)n2)N=C(N)NC1=O 
KEGG	http://www.genome.jp/dbget-bin/www_bget?compound+C00504 
M  END