Mol:FL1CRTNS0003

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 23 24  0  0  0  0  0  0  0  0999 V2000 
   -2.8674    0.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8674   -0.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3111   -0.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7548   -0.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7548    0.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3111    0.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1985   -0.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6422   -0.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0861   -0.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4700   -0.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0310   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5920   -0.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5920    0.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0310    0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4700    0.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1985   -0.9700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0310   -1.1190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1128    1.1190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3872    1.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1529    0.8241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8674    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4580   -0.6475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.3240   -1.1475    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 
 11 17  1  0  0  0  0 
 15 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 12 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  22  23 
M  SBL   3  1  23 
M  SMT   3  OCH3 
M  SVB   3 23    1.7957   -0.3538 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  20  21 
M  SBL   2  1  21 
M  SMT   2  OCH3 
M  SVB   2 21    2.1529    0.8241 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  18  19 
M  SBL   1  1  19 
M  SMT   1  OCH3 
M  SVB   1 19    0.1128     1.119 
S  SKP  8 
ID	FL1CRTNS0003 
KNApSAcK_ID	C00006937 
NAME	Tepanone 
CAS_RN	145039-50-6 
FORMULA	C18H18O5 
EXACTMASS	314.115423686 
AVERAGEMASS	314.33252 
SMILES	c(c2OC)(OC)cc(c(c2O)C=CC(=O)c(c1)cccc1)OC 
M  END