Mol:FL2FG9NS0002

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 24 26  0  0  0  0  0  0  0  0999 V2000 
   -1.6796    0.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6796   -0.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1233   -0.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5670   -0.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5670    0.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1233    0.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0107   -0.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5456   -0.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5456    0.1167    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -0.0107    0.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1017    0.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6687    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2357    0.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2357    1.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6687    1.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1017    1.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0107   -1.3906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2357   -0.8467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0368    0.7355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5367    1.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5597   -1.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8452   -1.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8452    1.0110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4086    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 
  2 18  1  0  0  0  0 
  1 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  3 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
  6 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  23  24 
M  SBL   3  1  25 
M  SMT   3  OCH3 
M  SVB   3 25   -0.8452     1.011 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  21  22 
M  SBL   2  1  23 
M  SMT   2  OCH3 
M  SVB   2 23   -1.5597   -1.0073 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  19  20 
M  SBL   1  1  21 
M  SMT   1  OCH3 
M  SVB   1 21   -2.0368    0.7355 
S  SKP  8 
ID	FL2FG9NS0002 
KNApSAcK_ID	C00008160 
NAME	Isopedicin 
CAS_RN	- 
FORMULA	C18H18O6 
EXACTMASS	330.110338308 
AVERAGEMASS	330.33191999999997 
SMILES	O(C2c(c3)cccc3)c(c1OC)c(C(=O)C2)c(c(c1OC)O)OC 
M  END