Mol:FLIAEANS0002

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FLIAEANS0002.png

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 23 25  0  0  0  0  0  0  0  0999 V2000 
   -1.7681    0.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7681    0.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2676   -0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7672    0.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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   -1.2676    1.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2667   -0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2337    0.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2337    0.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2667    1.1551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2682    1.1549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2667   -0.5778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7339   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7339   -0.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1980   -0.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6621   -0.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6621   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1980    0.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2676   -0.5781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4825    0.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.4678    0.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5281   -1.0365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.3941   -1.5365    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 
  1 11  1  0  0  0  0 
  7 12  2  0  0  0  0 
  8 13  1  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 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 13  2  0  0  0  0 
  3 19  1  0  0  0  0 
  2 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 16 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    1.7681   -0.7426 
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   -2.4825    0.4121 
S  SKP  8 
ID	FLIAEANS0002 
KNApSAcK_ID	C00002540 
NAME	Irisolidone;4'-O-Methyltectorigenin;5,7-Dihydroxy-6,4'-dimethoxyisoflavone 
CAS_RN	2345-17-7 
FORMULA	C17H14O6 
EXACTMASS	314.07903818 
AVERAGEMASS	314.28945999999996 
SMILES	COc(c3)ccc(c3)C(=C2)C(=O)c(c(O)1)c(O2)cc(O)c(OC)1 
M  END
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