Mol:FL6FDCNS0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 22 24  0  0  0  0  0  0  0  0999 V2000 
   -2.0624   -0.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0624   -0.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5061   -1.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9498   -0.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9498   -0.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5061    0.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3935   -1.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1628   -0.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1628   -0.2105    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -0.3935    0.1107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7189    0.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2859   -0.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8528    0.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8528    0.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2859    1.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7189    0.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4197    1.0925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2859    1.7471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4197    0.4082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9198    1.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9425   -1.3346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2281   -1.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  1  2  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 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  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 11  1  0  0  0  0 
 14 17  1  0  0  0  0 
 15 18  1  0  0  0  0 
  1 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  3 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  21  22 
M  SBL   2  1  23 
M  SMT   2  OCH3 
M  SVB   2 23   -1.9425   -1.3346 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  19  20 
M  SBL   1  1  21 
M  SMT   1  OCH3 
M  SVB   1 21   -2.4197    0.4082 
S  SKP  8 
ID	FL6FDCNS0001 
KNApSAcK_ID	C00008762 
NAME	3',4'-Dihydroxy-5,7-dimethoxyflavan 
CAS_RN	53846-42-7 
FORMULA	C17H18O5 
EXACTMASS	302.115423686 
AVERAGEMASS	302.32182 
SMILES	COc(c1)cc(O2)c(CCC2c(c3)cc(O)c(O)c3)c(OC)1 
M  END