Mol:FL63DENS0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 24 26  0  0  0  0  0  0  0  0999 V2000 
   -2.3122   -0.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3122   -0.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7737   -1.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2352   -0.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2352   -0.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7737    0.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6967   -1.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1581   -0.7959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -0.1581   -0.1740    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   -0.6967    0.1369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3528   -1.0909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3214    0.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8661   -0.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4108    0.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4108    0.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8661    1.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3214    0.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8661    1.6747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2191   -1.2622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
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   -2.6695    0.4447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1696    1.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9550    1.0460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6695    0.6335    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 
  8 11  1  1  0  0  0 
  9 12  1  6  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
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 21 22  1  0  0  0  0 
 15 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  23  24 
M  SBL   3  1  25 
M  SMT   3  OCH3 
M  SVB   3 25     1.955     1.046 
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   -2.6695    0.4447 
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   -2.2191   -1.2622 
S  SKP  8 
ID	FL63DENS0001 
KNApSAcK_ID	C00008816 
NAME	Catechin 5,7,4'-trimethyl ether 
CAS_RN	105330-59-4 
FORMULA	C18H20O6 
EXACTMASS	332.125988372 
AVERAGEMASS	332.3478 
SMILES	O(c23)[C@@H]([C@@H](O)Cc(c(OC)cc(OC)c3)2)c(c1)cc(O)c(OC)c1 
M  END