Mol:FL2FG9NS0004

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 25 27  0  0  0  0  0  0  0  0999 V2000 
   -1.6004    0.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6004   -0.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0441   -0.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4878   -0.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4878    0.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0441    0.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0685   -0.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6248   -0.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6248    0.1167    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    0.0685    0.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1809    0.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7479    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3149    0.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3149    1.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7479    1.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1809    1.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0685   -1.3906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9576    0.7355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4575    1.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0441   -1.8468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0441   -2.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3149   -0.4342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.3068   -0.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7660    1.0110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3294    1.9107    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  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 
 16 11  1  0  0  0  0 
  7 17  2  0  0  0  0 
  1 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
  3 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  26 
M  SMT   4  OCH3 
M  SVB   4 26    -0.766     1.011 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  22  23 
M  SBL   3  1  24 
M  SMT   3  OCH3 
M  SVB   3 24   -2.3149   -0.4342 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  20  21 
M  SBL   2  1  22 
M  SMT   2  OCH3 
M  SVB   2 22   -1.4805   -1.0073 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  18  19 
M  SBL   1  1  20 
M  SMT   1  OCH3 
M  SVB   1 20   -1.9576    0.7355 
S  SKP  8 
ID	FL2FG9NS0004 
KNApSAcK_ID	C00008162 
NAME	Kanakugin 
CAS_RN	57499-45-3 
FORMULA	C19H20O6 
EXACTMASS	344.125988372 
AVERAGEMASS	344.3585 
SMILES	O(C2c(c3)cccc3)c(c1OC)c(C(=O)C2)c(c(c1OC)OC)OC 
M  END