Mol:FL1CG9NS0004

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 25 26  0  0  0  0  0  0  0  0999 V2000 
   -1.8725    0.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8725   -0.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3162   -0.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7599   -0.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7599    0.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3162    0.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2036   -0.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3527   -0.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9088   -0.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4649   -0.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0259   -0.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5869   -0.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5869    0.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0259    0.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4649    0.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2036   -1.1091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3162   -1.2499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2297    0.9745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7296    1.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1061    0.8557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9722    1.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5602   -0.0725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9281   -0.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0381    1.2499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6015    2.1495    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 
  1 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
  5 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
  2 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  6 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
M  STY  1   4 SUP 
M  SLB  1   4   4 
M  SAL   4  2  24  25 
M  SBL   4  1  25 
M  SMT   4  OCH3 
M  SVB   4 25   -1.0381    1.2499 
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   -2.5869   -0.1952 
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   -0.2038    0.6768 
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   -2.2297    0.9745 
S  SKP  8 
ID	FL1CG9NS0004 
KNApSAcK_ID	C00006985 
NAME	Kanakugiol 
CAS_RN	57499-44-2 
FORMULA	C19H20O6 
EXACTMASS	344.125988372 
AVERAGEMASS	344.3585 
SMILES	C(c(c2O)c(c(c(c2OC)OC)OC)OC)(=O)C=Cc(c1)cccc1 
M  END