Mol:FL2FE9GS0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 32 35  0  0  0  0  0  0  0  0999 V2000 
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   -0.5004   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2140   -1.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9285   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9285    0.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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    1.6429   -1.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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    1.6429    0.4276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0716    0.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.7998    0.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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   -3.7581    2.0471    0.0000 O   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  1  0  0  0  0 
  9 10  1  0  0  0  0 
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  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
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 15 16  2  0  0  0  0 
 16 11  1  0  0  0  0 
  7 17  2  0  0  0  0 
  1 18  1  0  0  0  0 
  3 19  1  0  0  0  0 
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  2 29  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  1  0  0  0  0 
 25 30  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  3  30  31  32 
M  SBL   1  1  35 
M  SMT   1 ^ COOH 
M  SBV   1  35    0.5628   -0.4624 
S  SKP  5 
ID	FL2FE9GS0001 
FORMULA	C21H20O11 
EXACTMASS	448.100561482 
AVERAGEMASS	448.3769 
SMILES	C(C(C(O)=O)4)(O)C(C(C(O4)Oc(c1O)cc(O2)c(C(=O)CC(c(c3)cccc3)2)c1O)O)O 
M  END