Mol:FLIAECNS0005

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 25 27  0  0  0  0  0  0  0  0999 V2000 
   -3.0709    0.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4505    0.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9963    0.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1625    1.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7830    1.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.2372    1.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7083    1.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8746    2.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4950    2.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9492    2.1667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4205    2.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7571    2.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2715    3.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4492    3.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1126    4.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5983    3.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0881    1.6680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3761    0.5934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.5250    0.0175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1904    4.8460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0684    5.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2138    2.7691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3695    3.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8353   -0.3036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1595    0.1698    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 
  8 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 11  1  0  0  0  0 
  7 17  2  0  0  0  0 
  3 18  1  0  0  0  0 
  1 19  1  0  0  0  0 
 14 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 13 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  2 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   -2.8184    0.5773 
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    0.8548   -1.0369 
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    2.1039   -0.7282 
S  SKP  8 
ID	FLIAECNS0005 
KNApSAcK_ID	C00009480 
NAME	Junipegenin B;Dalspinosin;5,7-Dihydroxy-6,3',4'-trimethoxyisoflavone 
CAS_RN	78134-85-7 
FORMULA	C18H16O7 
EXACTMASS	344.089602866 
AVERAGEMASS	344.31543999999997 
SMILES	c(c3OC)(O)cc(c(c3O)1)OC=C(c(c2)cc(OC)c(OC)c2)C1=O 
M  END