Mol:FL5FDBNM0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 25 27  0  0  0  0  0  0  0  0999 V2000 
   -2.3202    0.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3202   -0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7639   -0.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2076   -0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2076    0.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7639    0.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6513   -0.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0950   -0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0950    0.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6513    0.4725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6513   -1.3131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4611    0.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0281    0.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5950    0.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5950    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0281    1.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4611    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7639   -1.4544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8763   -0.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6775    0.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1776    1.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7710   -0.9911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6370   -1.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1618    1.4543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8763    1.0418    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 
  7 11  2  0  0  0  0 
  9 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 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  3 18  1  0  0  0  0 
  2 19  1  0  0  0  0 
  1 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
  8 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 15 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  26 
M  SMT   3  OCH3 
M  SVB   3 26    2.1618    1.4543 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  22  23 
M  SBL   2  1  24 
M  SMT   2  OCH3 
M  SVB   2 24    0.1038   -0.6973 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  20  21 
M  SBL   1  1  22 
M  SMT   1  OCH3 
M  SVB   1 22   -2.6775      0.77 
S  SKP  8 
ID	FL5FDBNM0001 
KNApSAcK_ID	C00004887 
NAME	8-Desmethylkalmiatin 
CAS_RN	70059-34-6 
FORMULA	C19H18O6 
EXACTMASS	342.110338308 
AVERAGEMASS	342.34262 
SMILES	c(c3C)(OC)cc(O1)c(c3O)C(C(=C1c(c2)ccc(OC)c2)OC)=O 
M  END