Mol:FLIB1LNF0005

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FLIB1LNF0005.png

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 26 30  0  0  0  0  0  0  0  0999 V2000 
   -1.7464    1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7464    0.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1901    0.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6338    0.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6338    1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1901    1.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0775    0.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4788    0.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4788    1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0775    1.5292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0349    0.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0349   -0.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6297   -0.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2245   -0.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2245    0.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6297    0.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0775   -0.3977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4407   -0.7853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3573    1.4065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7349    0.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3573    0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7725   -1.4574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4555   -1.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7349   -0.9018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9268    1.1720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6413    0.7595    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  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10  5  1  0  0  0  0 
  8 11  1  0  0  0  0 
 11 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 11  2  0  0  0  0 
  7 17  2  0  0  0  0 
 12 18  1  0  0  0  0 
  1 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21  2  1  0  0  0  0 
 13 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 14  1  0  0  0  0 
 16 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  25  26 
M  SBL   1  1  29 
M  SMT   1 OCH3 
M  SBV   1 29   -5.1783    5.2570 
S  SKP  8 
ID	FLIB1LNF0005 
KNApSAcK_ID	C00009551 
NAME	Erosenone 
CAS_RN	66280-22-6 
FORMULA	C19H14O7 
EXACTMASS	354.073952802 
AVERAGEMASS	354.31026 
SMILES	c(c54)(occ5)cc(c3c4)OCC(C3=O)c(c(OC)2)c(c(c1c2)OCO1)O 
M  END
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