Mol:BMCCCC--k018

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 14 15  0  0  1  0  0  0  0  0999 V2000 
    4.9928    1.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.4050    0.4123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
    4.7141   -0.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    5.6651   -0.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    5.8730   -1.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.4050    0.4123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
    6.8241   -2.1349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4540    0.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1450   -0.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0960   -0.5387    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
    5.9874    1.1168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.5861    2.1349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0000    1.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.9050   -1.1265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
  2  6  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 13  2  0  0  0  0 
  9 10  1  0  0  0  0 
  3  4  2  0  0  0  0 
  6  8  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  7  1  0  0  0  0 
  6 10  1  0  0  0  0 
 10 14  1  1  0  0  0 
  2  1  1  6  0  0  0 
 14  3  1  0  0  0  0 
  1 11  1  0  0  0  0 
  3  2  1  0  0  0  0 
  1 12  2  0  0  0  0 
S  SKP  7 
ID	BMCCCC--k018 
NAME	Clavaminic acid 
FORMULA	C8H10N2O4 
EXACTMASS	198.064 
AVERAGEMASS	198.176 
SMILES	NCC=C(O1)[C@@H](C(O)=O)N(C(=O)2)[C@H](C2)1 
KEGG	http://www.genome.jp/dbget-bin/www_bget?compound+C06660 
M  END