Mol:FL5FEGNS0002

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FL5FEGNS0002.png

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 26 28  0  0  0  0  0  0  0  0999 V2000 
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   -2.2410   -0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6847   -1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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   -0.5721    0.1452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5721   -1.6403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5403    0.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1072   -0.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6742    0.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6742    0.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1072    1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5403    0.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5403   -1.1394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7971    0.1451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6847   -1.7816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2410   -0.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1072    1.7816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2410    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9555    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9555   -0.7269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2410   -1.1394    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 
  7 11  2  0  0  0  0 
  9 12  1  0  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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 17 12  1  0  0  0  0 
  8 18  1  0  0  0  0 
  1 19  1  0  0  0  0 
  3 20  1  0  0  0  0 
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 16 22  1  0  0  0  0 
 15 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  2 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  23  24 
M  SBL   1  1  25 
M  SMT   1 OCH3 
M  SBV   1 25   -6.2901    3.6782 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  25  26 
M  SBL   2  1  27 
M  SMT   2 ^OCH3 
M  SBV   2 27   -7.5714    3.4423 
S  SKP  8 
ID	FL5FEGNS0002 
KNApSAcK_ID	C00004822 
NAME	3,5,7,3',5'-Pentahydroxy-6,4'-dimethoxyflavone 
CAS_RN	71328-59-1 
FORMULA	C17H14O9 
EXACTMASS	362.06378204600003 
AVERAGEMASS	362.28765999999996 
SMILES	COc(c(O)3)c(O)cc(c3)C(O1)=C(O)C(=O)c(c(O)2)c(cc(O)c(OC)2)1 
M  END
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