Mol:FL5FDANS0004

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FL5FDANS0004.png

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 24 26  0  0  0  0  0  0  0  0999 V2000 
   -2.0624    0.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0624   -0.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5061   -0.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9498   -0.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9498    0.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5061    0.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3935   -0.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1628   -0.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1628    0.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3935    0.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3935   -1.3476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7189    0.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2859    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8528    0.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8528    1.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2859    1.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7189    1.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4197    1.4197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0288   -1.0256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8949   -1.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4197    0.7355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9197    1.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9425   -1.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2281   -1.4198    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 
 15 18  1  0  0  0  0 
  8 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  1 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
  3 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  23  24 
M  SBL   3  1  25 
M  SMT   3  OCH3 
M  SVB   3 25   -1.9425   -1.0073 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  21  22 
M  SBL   2  1  23 
M  SMT   2  OCH3 
M  SVB   2 23   -2.4197    0.7355 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  19  20 
M  SBL   1  1  21 
M  SMT   1  OCH3 
M  SVB   1 21    0.3617   -0.7319 
S  SKP  8 
ID	FL5FDANS0004 
KNApSAcK_ID	C00004572 
NAME	Kaempferol 3,5,7-trimethyl ether 
CAS_RN	59259-80-2 
FORMULA	C18H16O6 
EXACTMASS	328.094688244 
AVERAGEMASS	328.31604 
SMILES	O(c12)C(c(c3)ccc(O)c3)=C(C(c(c(OC)cc(OC)c2)1)=O)OC 
M  END
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