Mol:FL1CHYNS0007

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 24 26  0  0  0  0  0  0  0  0999 V2000 
   -2.5495    0.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5495   -0.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9932   -0.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4369   -0.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4369    0.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9932    0.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8806   -0.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3243   -0.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2318   -0.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7879   -0.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3489   -0.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9099   -0.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9099    0.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3489    0.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7879    0.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8806   -0.9722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2318   -1.1115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5260   -0.3498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9067    0.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5260    0.6983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9067    1.1115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.4066    1.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4296   -0.6314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7152   -1.0439    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  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  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 10  1  0  0  0  0 
  7 16  2  0  0  0  0 
  9 17  1  0  0  0  0 
 12 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 13  1  0  0  0  0 
  1 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
  3 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  23  24 
M  SBL   2  1  25 
M  SMT   2  OCH3 
M  SVB   2 25   -2.4296   -0.6314 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  21  22 
M  SBL   1  1  23 
M  SMT   1  OCH3 
M  SVB   1 23   -2.9067    1.1115 
S  SKP  8 
ID	FL1CHYNS0007 
KNApSAcK_ID	C00007015 
NAME	Milletenone 
CAS_RN	55303-87-2 
FORMULA	C18H16O6 
EXACTMASS	328.094688244 
AVERAGEMASS	328.31604 
SMILES	c(c1C(=O)C=C(c(c3)cc(c2c3)OCO2)O)(OC)cc(OC)cc1 
M  END