Mol:FLIF1LNS0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 25 28  0  0  0  0  0  0  0  0999 V2000 
   -2.2828    0.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2828    0.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7265    0.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1702    0.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1702    0.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7265    1.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6139    0.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0576    0.3371    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -0.0576    0.9795    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -0.6139    1.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4985    0.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4985   -0.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0933   -1.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6880   -0.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6880    0.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0933    0.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6139   -0.6262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1203    0.9795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4987    1.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6880   -0.6708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.6880   -0.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6401    1.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1402    2.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6759   -1.1857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3904   -1.5982    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 
  8 11  1  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 16  1  0  0  0  0 
 16 11  2  0  0  0  0 
  7 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19  9  1  0  0  0  0 
 14 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
  1 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 13 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  24  25 
M  SBL   3  1  27 
M  SMT   3  OCH3 
M  SVB   3 27    0.6759   -1.1857 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  22  23 
M  SBL   2  1  25 
M  SMT   2  OCH3 
M  SVB   2 25   -2.6401    1.5982 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  20  21 
M  SBL   1  1  23 
M  SMT   1  OCH3 
M  SVB   1 23    1.9256    -0.877 
S  SKP  8 
ID	FLIF1LNS0001 
KNApSAcK_ID	C00009566 
NAME	Munduserone 
CAS_RN	3564-85-0 
FORMULA	C19H18O6 
EXACTMASS	342.110338308 
AVERAGEMASS	342.34262 
SMILES	c(c4OC)(OC)cc(c(c4)1)OCC(O3)C(C(c(c32)ccc(OC)c2)=O)1 
M  END