Mol:FL5FELNS0016

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 29 31  0  0  0  0  0  0  0  0999 V2000 
   -2.3202    0.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3202   -0.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7639   -0.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2076   -0.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2076    0.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7639    0.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6513   -0.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0950   -0.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0950    0.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6513    0.3268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6513   -1.4588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4611    0.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0281   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5950    0.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5950    0.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0281    1.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4611    0.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8763   -0.9578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7639   -1.6001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1038    1.6001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3962    2.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4610   -0.1735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.3270   -0.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7710   -1.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6370   -1.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1618    1.3086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8763    0.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6775    0.6243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1776    1.4903    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 
  2 18  1  0  0  0  0 
  3 19  1  0  0  0  0 
 17 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 14 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  8 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 15 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  1 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
M  STY  1   5 SUP 
M  SLB  1   5   5 
M  SAL   5  2  28  29 
M  SBL   5  1  30 
M  SMT   5  OCH3 
M  SVB   5 30   -2.6775    0.6243 
M  STY  1   4 SUP 
M  SLB  1   4   4 
M  SAL   4  2  26  27 
M  SBL   4  1  28 
M  SMT   4  OCH3 
M  SVB   4 28    2.1618    1.3086 
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    0.1038    -0.843 
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    1.8046    0.1204 
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    0.1038    1.6001 
S  SKP  8 
ID	FL5FELNS0016 
KNApSAcK_ID	C00004819 
NAME	Distemonatin 
CAS_RN	78368-30-6 
FORMULA	C20H20O9 
EXACTMASS	404.11073223799997 
AVERAGEMASS	404.3674 
SMILES	COc(c1)c(C(O2)=C(C(c(c(O)3)c2cc(OC)c3O)=O)OC)cc(OC)c1OC 
M  END