Mol:001b FLIA

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001b FLIA.png

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 27 30  0  0  0  0  0  0  0  0999 V2000 
   -1.8353    0.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8353   -0.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1208   -1.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4064   -0.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4064    0.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1208    0.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3080   -1.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0224   -0.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3080    0.4552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7366   -1.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7366   -2.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5004   -2.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.2642   -2.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.2642   -1.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5004   -0.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3102   -2.0763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0224    0.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.9787   -2.4890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5498    0.4552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5498    1.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8353    1.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1209    1.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8353    2.5176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.2643    1.6927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.9787    1.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5376    1.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4065    0.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  1  2  1  0 
  2  3  2  0 
  3  4  1  0 
  4  5  2  0 
  5  6  1  0 
  6  1  2  0 
  4  7  1  0 
  7  8  1  0 
  9  5  1  0 
  8 10  1  0 
 10 11  2  0 
 11 12  1  0 
 12 13  2  0 
 14 15  2  0 
 15 10  1  0 
  7 16  2  0 
  8 17  2  0 
 17  9  1  0 
 13 18  1  0 
 14 13  1  0 
  1 19  1  0 
 19 20  1  0 
 20 21  1  0 
 21 22  1  0 
 22  6  1  0 
 21 23  1  0 
 20 24  1  0 
 24 25  1  0 
 22 26  1  0 
 22 27  1  0 
S  SKP  5 
ID	001b FLIA 
FORMULA	C21H20O6 
EXACTMASS	368.125988372 
AVERAGEMASS	368.37989999999996 
SMILES	Oc(c4)ccc(c4)C(=C3)C(=O)c(c2)c(O3)c(c(c2)1)C(C)(C)C(O)C(OC)O1 
M  END
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