Mol:FL63ACNS0009

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FL63ACNS0009.png

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 33 36  0  0  0  0  0  0  0  0999 V2000 
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    0.2127   -0.0444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1813    1.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7260    0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2707    1.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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    0.2127   -0.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1984   -1.1593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
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    0.6968   -1.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2233   -2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7498   -1.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7498   -1.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2233   -0.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2762   -2.1133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2233   -2.7211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7260    2.7211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2762   -0.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9906   -1.3101    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 
 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 
 19 16  1  0  0  0  0 
  3 20  1  0  0  0  0 
 12 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
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 27 28  2  0  0  0  0 
 28 23  1  0  0  0  0 
 26 29  1  0  0  0  0 
 25 30  1  0  0  0  0 
 17 31  1  0  0  0  0 
 27 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  32  33 
M  SBL   1  1  35 
M  SMT   1 OCH3 
M  SBV   1 35   -5.3663    5.3838 
S  SKP  8 
ID	FL63ACNS0009 
KNApSAcK_ID	C00008869 
NAME	Epicatechin 3-O-(3-O-methylgallate) 
CAS_RN	83104-86-3 
FORMULA	C23H20O10 
EXACTMASS	456.10564686 
AVERAGEMASS	456.3989 
SMILES	c(c1)(O)cc(O2)c(CC(OC(c(c4)cc(OC)c(c(O)4)O)=O)C2c(c3)ccc(c3O)O)c(O)1 
M  END
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