Mol:FL5FF9NM0006

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 29 31  0  0  0  0  0  0  0  0999 V2000 
   -2.0624   -0.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0624   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5061   -1.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9498   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9498   -0.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5061   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3935   -1.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1628   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1628   -0.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3935   -0.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3935   -1.8029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7189   -0.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2859   -0.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8528   -0.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8528    0.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2859    0.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7189    0.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5061   -1.9442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1521    0.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1521    1.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4135    1.9442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7177    1.9442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4197   -0.3447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0288   -1.4809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8948   -1.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2281    0.5557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7916    1.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4197    0.2802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9198    1.1462    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 
 17 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 14 23  1  0  0  0  0 
  8 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
  6 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   4 SUP 
M  SLB  1   4   4 
M  SAL   4  2  28  29 
M  SBL   4  1  30 
M  SMT   4  OCH3 
M  SVB   4 30   -2.4197    0.2802 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  26  27 
M  SBL   3  1  28 
M  SMT   3  OCH3 
M  SVB   3 28   -1.2281    0.5557 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  24  25 
M  SBL   2  1  26 
M  SMT   2  OCH3 
M  SVB   2 26    0.3617   -1.1871 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  3  20  21  22 
M  SBL   1  1  22 
M  SMT   1  COOH 
M  SVB   1 22    0.1521    1.6176 
S  SKP  8 
ID	FL5FF9NM0006 
KNApSAcK_ID	C00004936 
NAME	5,2',5'-Trihydroxy-3,7,8-trimethoxyflavone 2'-acetate 
CAS_RN	117259-17-3 
FORMULA	C20H18O9 
EXACTMASS	402.095082174 
AVERAGEMASS	402.35152 
SMILES	COc(c3OC)cc(c(c23)C(C(=C(O2)c(c(CC(O)=O)1)cc(O)cc1)OC)=O)O 
M  END