Mol:FLIA2GNS0002

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 27 29  0  0  0  0  0  0  0  0999 V2000 
   -2.1039    0.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1039    0.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5476    0.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9913    0.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9913    0.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5476    1.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4350    0.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1213    0.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1213    0.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4350    1.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6774    0.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6774   -0.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2722   -1.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8670   -0.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8670    0.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2722    0.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5464   -0.6164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4612    1.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9613    2.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7330   -1.1708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.5991   -1.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7917    0.5512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.5061    0.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2722   -2.0142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2722   -3.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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   -1.0324   -0.5045    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  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10  5  1  0  0  0  0 
  8 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 
  7 17  2  0  0  0  0 
  1 18  1  0  0  0  0 
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 14 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
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 13 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 12 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
M  STY  1   5 SUP 
M  SLB  1   5   5 
M  SAL   5  2  26  27 
M  SBL   5  1  28 
M  SMT   5  OCH3 
M  SVB   5 28   -0.0371   -0.6013 
M  STY  1   4 SUP 
M  SLB  1   4   4 
M  SAL   4  2  24  25 
M  SBL   4  1  26 
M  SMT   4  OCH3 
M  SVB   4 26    0.8548   -1.1857 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  22  23 
M  SBL   3  1  24 
M  SMT   3  OCH3 
M  SVB   3 24   -2.8184    0.4285 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  20  21 
M  SBL   2  1  22 
M  SMT   2  OCH3 
M  SVB   2 22    2.1039    -0.877 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  18  19 
M  SBL   1  1  20 
M  SMT   1  OCH3 
M  SVB   1 20   -2.4612    1.5982 
S  SKP  8 
ID	FLIA2GNS0002 
KNApSAcK_ID	C00009427 
NAME	6,7,2',3',4'-Pentamethoxyisoflavone 
CAS_RN	33978-66-4 
FORMULA	C20H20O7 
EXACTMASS	372.120902994 
AVERAGEMASS	372.3686 
SMILES	COc(c1OC)c(ccc1C(C2=O)=COc(c3)c2cc(OC)c3OC)OC 
M  END