Mol:BMMCBZ2Oj020

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 16 16  0  0  0  0  0  0  0  0999 V2000 
    5.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.7321    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.7321    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    5.4641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    6.3301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.7321   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.7321   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    6.3301    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    7.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    5.4641   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8660   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
  5  6  2  0  0  0  0 
  5  4  1  0  0  0  0 
  4  3  2  0  0  0  0 
  3  2  1  0  0  0  0 
  2  1  2  0  0  0  0 
  1  6  1  0  0  0  0 
  7 12  1  0  0  0  0 
  7 13  2  0  0  0  0 
  1  7  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 14  2  0  0  0  0 
  2  8  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 15  1  0  0  0  0 
 11 16  2  0  0  0  0 
 10 11  1  0  0  0  0 
S  SKP  7 
ID	BMMCBZ2Oj020 
NAME	2- (4-Hydroxy-4-oxobutanoyl) benzoic acid 
CAS_RN	27415-09-4 
FORMULA	C11H10O5 
EXACTMASS	222.0528 
AVERAGEMASS	222.1941 
SMILES	OC(=O)CCC(=O)c(c1)c(ccc1)C(O)=O 
KEGG	http://www.genome.jp/dbget-bin/www_bget?compound+C02730 
M  END