Mol:FL2FALNS0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 24 26  0  0  0  0  0  0  0  0999 V2000 
   -2.3201   -0.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3201   -0.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7638   -0.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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   -0.0949   -0.0290    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -0.6512    0.2922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4612    0.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0282   -0.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5951    0.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5951    0.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0282    1.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4612    0.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6512   -1.5363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8764    0.2922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2002   -1.1530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4858   -1.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1039    1.5655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3962    2.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1619    1.2740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8764    0.8615    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 
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  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 
  9 11  1  0  0  0  0 
 11 12  2  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  2  0  0  0  0 
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  7 17  2  0  0  0  0 
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  3 19  1  0  0  0  0 
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 16 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 14 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  23  24 
M  SBL   3  1  25 
M  SMT   3  OCH3 
M  SVB   3 25    2.1619     1.274 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  21  22 
M  SBL   2  1  23 
M  SMT   2  OCH3 
M  SVB   2 23    0.1039    1.5655 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  19  20 
M  SBL   1  1  21 
M  SMT   1  OCH3 
M  SVB   1 21   -2.2002    -1.153 
S  SKP  8 
ID	FL2FALNS0001 
KNApSAcK_ID	C00008355 
NAME	Cerasinone 
CAS_RN	64166-14-9 
FORMULA	C18H18O6 
EXACTMASS	330.110338308 
AVERAGEMASS	330.33191999999997 
SMILES	O(C(c(c(OC)3)ccc(OC)c3)2)c(c(C(=O)C2)1)cc(O)cc1OC 
M  END