Mol:FL5FEGNS0012

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 29 31  0  0  0  0  0  0  0  0999 V2000 
   -2.3202   -0.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3202   -0.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7639   -1.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2076   -0.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2076   -0.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7639    0.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6513   -1.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0950   -0.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0950   -0.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6513    0.1107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6513   -1.6749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4611    0.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0281   -0.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5950    0.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5950    0.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0281    1.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4611    0.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8763   -1.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0281    1.7471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4610   -0.3894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.3271   -0.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7710   -1.3529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6370   -1.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2003   -1.3346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4859   -1.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6775    0.4082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1776    1.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1618    1.0925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8763    0.6800    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 
 16 19  1  0  0  0  0 
 14 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 
  3 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
  1 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 15 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    2.1618    1.0925 
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   -2.6775    0.4082 
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   -2.2003   -1.3346 
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   -1.0591 
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    1.8046   -0.0957 
S  SKP  8 
ID	FL5FEGNS0012 
KNApSAcK_ID	C00004832 
NAME	Apuleirin 
CAS_RN	34318-34-8 
FORMULA	C20H20O9 
EXACTMASS	404.11073223799997 
AVERAGEMASS	404.3674 
SMILES	COc(c(O)3)c(cc(c3)C(O1)=C(C(c(c2OC)c1cc(c(O)2)OC)=O)OC)OC 
M  END