Mol:FL63AGNS0008

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 33 36  0  0  0  0  0  0  0  0999 V2000 
   -3.4340   -0.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.4340   -0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8955   -1.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3570   -0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3570   -0.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8955    0.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8185   -1.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2799   -0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2799   -0.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8185    0.1637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.9723    0.1635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7690   -1.0641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8004    0.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2557   -0.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2890    0.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2890    0.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2557    1.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8004    0.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8955   -1.7015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8332    1.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2557    1.7015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8332   -0.1846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5847   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5847   -1.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3360   -0.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8815   -0.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.4269   -0.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.4269    0.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8815    0.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3360    0.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8815    1.3899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.9723    0.7601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.9723   -0.4994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  1  1  0  0  0  0 
  4  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10  5  1  0  0  0  0 
  1 11  1  0  0  0  0 
  8 12  1  1  0  0  0 
  9 13  1  6  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 13  1  0  0  0  0 
  3 19  1  0  0  0  0 
 16 20  1  0  0  0  0 
 17 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 25  1  0  0  0  0 
 29 31  1  0  0  0  0 
 28 32  1  0  0  0  0 
 27 33  1  0  0  0  0 
S  SKP  8 
ID	FL63AGNS0008 
KNApSAcK_ID	C00008886 
NAME	Gallocatechin 3'-O-gallate 
CAS_RN	142784-33-6 
FORMULA	C22H18O11 
EXACTMASS	458.084911418 
AVERAGEMASS	458.37172000000004 
SMILES	Oc(c(O)4)cc(cc(O)4)C(Oc(c1)c(O)c(O)cc(C(C(O)3)Oc(c2C3)cc(cc2O)O)1)=O 
M  END