Mol:FL5FEANSS001

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FL5FEANSS001.png

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 27 29  0  0  0  0  0  0  0  0999 V2000 
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   -0.2400   -0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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    0.3163   -1.3131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
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    1.9957    1.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4287    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7963   -1.4544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
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   -1.9095    0.6257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
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   -2.5488    0.6316    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5488    1.1211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5488    0.0878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9087   -0.8121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7386   -0.9911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6046   -1.4911    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 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  3 18  1  0  0  0  0 
 15 19  1  0  0  0  0 
 20  1  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  2  0  0  0  0 
 21 22  1  0  0  0  0 
 20 22  1  0  0  0  0 
  2 25  1  0  0  0  0 
  8 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  26  27 
M  SBL   1  1  28 
M  SMT   1  OCH3 
M  SVB   1 28    1.0714   -0.6973 
S  SKP  8 
ID	FL5FEANSS001 
KNApSAcK_ID	C00004952 
NAME	6-Hydroxykaempferol 3-methyl ether 7-O-sulfate 
CAS_RN	78876-28-5 
FORMULA	C16H12O10S 
EXACTMASS	396.015117294 
AVERAGEMASS	396.32648000000006 
SMILES	COC(C(=O)2)=C(Oc(c3)c(c(O)c(O)c3OS(O)(=O)=O)2)c(c1)ccc(O)c1 
M  END
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