Mol:BMMCAS--k017

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 26 27  0  0  1  0  0  0  0  0999 V2000 
    4.5981    3.8170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    3.7321    4.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8660    3.8170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
    2.8660    2.8170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
    3.7321    2.3170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    4.5981    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    5.5981    3.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    5.4641   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.5981   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.5981   -3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    5.4641   -3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    6.3301   -3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    6.3301   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    5.4641   -0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.5981   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.5981    0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    5.0981    4.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0000    4.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0000    2.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.7321    1.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    6.0981    2.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    6.0981    4.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    5.4641    1.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    5.4641   -4.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.7321   -3.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8660   -3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  1  1  0  0  0  0 
  1  2  1  0  0  0  0 
  1  7  1  1  0  0  0 
  7 22  2  0  0  0  0 
  7 21  1  0  0  0  0 
  1 17  1  6  0  0  0 
  3 18  1  6  0  0  0 
  4 19  1  6  0  0  0 
  5 20  1  1  0  0  0 
 20 16  1  0  0  0  0 
 16 15  1  0  0  0  0 
 16 23  2  0  0  0  0 
 15 14  2  0  0  0  0 
 14  8  1  0  0  0  0 
  8  9  2  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 
 12 13  2  0  0  0  0 
 13  8  1  0  0  0  0 
 11 24  1  0  0  0  0 
 10 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
S  SKP  7 
ID	BMMCAS--k017 
NAME	O-Feruloyl-quinic acid 
FORMULA	C17H20O9 
EXACTMASS	368.1107 
AVERAGEMASS	368.3352 
SMILES	COc(c1)c(O)ccc(C=CC(=O)O[C@H](C2)[C@H](O)[C@H](O)C[C@](O)(C(O)=O)2)1 
KEGG	http://www.genome.jp/dbget-bin/www_bget?compound+C02572 
M  END