Mol:FL63BDNS0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 23 25  0  0  0  0  0  0  0  0999 V2000 
   -1.8645   -0.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8645   -0.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3260   -1.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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   -0.2489   -1.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2896   -0.7665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
    0.2896   -0.1447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   -0.2489    0.1663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4027    0.1661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8006   -1.0615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7691    0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3138   -0.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8586    0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8586    0.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3138    1.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7691    0.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8586    0.7612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7713   -1.2328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0569   -1.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5859    1.6453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0169    2.5476    0.0000 C   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  6  0  0  0 
  9 13  1  6  0  0  0 
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 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
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  3 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 17 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  22  23 
M  SBL   2  1  24 
M  SMT   2  OCH3 
M  SVB   2 24    1.5859    1.6453 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  20  21 
M  SBL   1  1  22 
M  SMT   1  OCH3 
M  SVB   1 22   -1.7713   -1.2328 
S  SKP  8 
ID	FL63BDNS0001 
KNApSAcK_ID	C00008811 
NAME	Epicatechin 5,3'-dimethyl ether 
CAS_RN	97914-18-6 
FORMULA	C17H18O6 
EXACTMASS	318.110338308 
AVERAGEMASS	318.32122 
SMILES	COc(c(O)3)cc(cc3)[C@@H](O1)[C@H](O)Cc(c(OC)2)c(cc(O)c2)1 
M  END