Mol:FL5FGCNS0022

Latest revision as of 09:00, 14 March 2009

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 28 31  0  0  0  0  0  0  0  0999 V2000 
   -2.8582   -0.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3661   -0.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7624   -0.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6509    0.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1430    0.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7466    0.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0473    0.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9357    1.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4278    1.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0315    1.3365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6636    0.1887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3163    2.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7011    2.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5874    3.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0890    3.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7042    3.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8178    2.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3283    1.3904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2706   -0.7544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0322    3.4041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1906    4.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8437    4.0850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0069    1.0654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.4155    1.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.5618   -0.0245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.5466    0.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9722   -0.9506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1597   -0.8071    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 
  8 18  1  0  0  0  0 
  3 19  1  0  0  0  0 
 14 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 15  1  0  0  0  0 
  6 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  1 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
  2 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  27  28 
M  SBL   3  1  30 
M  SMT   3  OCH3 
M  SVB   3 30   -2.8186   -0.3996 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  25  26 
M  SBL   2  1  28 
M  SMT   2  OCH3 
M  SVB   2 28   -2.4614      0.77 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  23  24 
M  SBL   1  1  26 
M  SMT   1  OCH3 
M  SVB   1 26   -1.2698    1.0455 
S  SKP  8 
ID	FL5FGCNS0022 
KNApSAcK_ID	C00005064 
NAME	3,5-Dihydroxy-6,7,8-trimethoxy-3',4'-methylenedioxyflavone 
CAS_RN	153506-99-1 
FORMULA	C19H16O9 
EXACTMASS	388.07943210999997 
AVERAGEMASS	388.32493999999997 
SMILES	c(c41)(OCO4)ccc(C(O2)=C(C(c(c3O)c2c(c(c3OC)OC)OC)=O)O)c1 
M  END