Mol:FLIA1LNS0008

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 24 27  0  0  0  0  0  0  0  0999 V2000 
   -2.3353    0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3353    0.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7790   -0.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2227    0.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2227    0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7790    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6664   -0.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1101    0.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1101    0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6664    1.0432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4460   -0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4460   -0.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0408   -1.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6356   -0.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6356   -0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0408    0.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6664   -0.8837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2888   -1.1405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6925   -0.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2888   -0.0292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6925    1.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1925    2.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2014   -1.2300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2015   -2.0549    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  5  1  0  0  0  0 
  8 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 
 14 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 15  1  0  0  0  0 
  1 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 12 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  23  24 
M  SBL   2  1  26 
M  SMT   2  OCH3 
M  SVB   2 26   -0.2684   -0.9282 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  21  22 
M  SBL   1  1  24 
M  SMT   1  OCH3 
M  SVB   1 24   -2.6925    1.3407 
S  SKP  8 
ID	FLIA1LNS0008 
KNApSAcK_ID	C00009410 
NAME	Cuneatin methyl ether 
CAS_RN	4253-00-3 
FORMULA	C18H14O6 
EXACTMASS	326.07903818 
AVERAGEMASS	326.30016 
SMILES	c(c34)c(c(OC)cc3OCO4)C(C2=O)=COc(c21)cc(OC)cc1 
M  END