Mol:FLIF1LNF0004

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FLIF1LNF0004.png

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 26 30  0  0  0  0  0  0  0  0999 V2000 
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   -0.8543    1.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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    0.2583    1.1282    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -0.2980    1.4494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8144    0.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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    1.4092   -0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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    2.0040    0.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4092    0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2980   -0.4774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4362    1.1282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8146    1.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5778    1.3267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9554    0.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5778    0.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9918   -1.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7063   -1.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0040   -0.5220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.0040   -0.5220    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 
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  8 11  1  0  0  0  0 
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 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 
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  7 17  2  0  0  0  0 
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  1 20  1  0  0  0  0 
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 13 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 14 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  25  26 
M  SBL   2  1  29 
M  SMT   2  OCH3 
M  SVB   2 29    2.2409   -0.7282 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  23  24 
M  SBL   1  1  27 
M  SMT   1  OCH3 
M  SVB   1 27    0.9918   -1.0369 
S  SKP  8 
ID	FLIF1LNF0004 
KNApSAcK_ID	C00009570 
NAME	Erosone;Isoelliptone 
CAS_RN	15236-21-2 
FORMULA	C20H16O6 
EXACTMASS	352.094688244 
AVERAGEMASS	352.33744 
SMILES	c(o5)(c(cc5)4)cc(c3c4)OC(C2C(=O)3)COc(c21)cc(OC)c(OC)c1 
M  END
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