Mol:FL1CHYNP0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 26 28  0  0  0  0  0  0  0  0999 V2000 
   -1.3942    0.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3942   -0.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8379   -0.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2816   -0.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2816    0.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8379    0.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2747   -0.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8310   -0.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3871   -0.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9432   -0.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5042   -0.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0652   -0.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0652    0.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5042    0.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9432    0.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2747   -0.9818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8379   -1.1226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3871   -1.1211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9505    0.8043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5068    0.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5068   -0.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9505   -0.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8760    1.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0652    0.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2745    0.8042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9890    0.3917    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 
  3 17  1  0  0  0  0 
  9 18  1  0  0  0  0 
  1 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22  2  1  0  0  0  0 
 20 23  1  0  0  0  0 
 20 24  1  0  0  0  0 
  5 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  25  26 
M  SBL   1  1  27 
M  SMT   1 OCH3 
M  SBV   1 27   -3.5771    2.7842 
S  SKP  8 
ID	FL1CHYNP0001 
KNApSAcK_ID	C00007001 
NAME	Demethylpraecanson B 
CAS_RN	74517-66-1 
FORMULA	C21H20O5 
EXACTMASS	352.13107375 
AVERAGEMASS	352.3805 
SMILES	COc(c2C(C=C(O)c(c3)cccc3)=O)cc(c1c(O)2)OC(C=C1)(C)C 
M  END