Mol:FL1CQUNM0003

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FL1CQUNM0003.png

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 22 23  0  0  0  0  0  0  0  0999 V2000 
    1.4796    0.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4796   -0.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0359   -0.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5922   -0.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5922    0.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0359    0.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3464   -0.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9027   -0.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2097   -0.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7707    0.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2097   -0.9718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7707    0.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3233    0.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8760    0.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8760    0.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3233   -0.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3233   -0.9545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4285   -0.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2180    0.9598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4964    0.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7672    0.9718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5922    0.9718    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 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  2  0  0  0  0 
  2  8  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 10  2  0  0  0  0 
 16 17  1  0  0  0  0 
 15 18  1  0  0  0  0 
 12 19  2  0  0  0  0 
 15 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  21  22 
M  SBL   1  1  22 
M  SMT   1 ^OCH3 
M  SBV   1 22   -8.8850    3.0054 
S  SKP  8 
ID	FL1CQUNM0003 
KNApSAcK_ID	C00007173 
NAME	Ceroptene 
CAS_RN	56015-03-3 
FORMULA	C18H18O4 
EXACTMASS	298.120509064 
AVERAGEMASS	298.33312 
SMILES	C(C=1C(=O)C=Cc(c2)cccc2)(=O)C=C(C(C1O)(C)C)OC 
M  END
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