Mol:FLIA2GNS0003

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 27 29  0  0  0  0  0  0  0  0999 V2000 
   -2.2825    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2825    0.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7262   -0.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1699    0.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1699    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7262    1.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6136   -0.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0573    0.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0573    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6136    1.1463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4988   -0.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4988   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0936   -1.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6883   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6883   -0.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0936    0.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6136   -0.7806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6398    1.4439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1398    2.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5543   -1.3251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.4203   -1.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9703    0.3969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.6847   -0.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5545   -1.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2060   -2.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2825    0.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9970   -0.2077    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 
  1 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 14 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
  2 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 12 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 
M  STY  1   5 SUP 
M  SLB  1   5   5 
M  SAL   5  2  26  27 
M  SBL   5  1  28 
M  SMT   5  OCH3 
M  SVB   5 28    2.2825    0.2048 
M  STY  1   4 SUP 
M  SLB  1   4   4 
M  SAL   4  2  24  25 
M  SBL   4  1  26 
M  SMT   4  OCH3 
M  SVB   4 26   -0.2157   -0.7557 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  22  23 
M  SBL   3  1  24 
M  SMT   3  OCH3 
M  SVB   3 24    -2.997    0.2742 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  20  21 
M  SBL   2  1  22 
M  SMT   2  OCH3 
M  SVB   2 22    1.9253   -1.0314 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  18  19 
M  SBL   1  1  20 
M  SMT   1  OCH3 
M  SVB   1 20   -2.6398    1.4439 
S  SKP  8 
ID	FLIA2GNS0003 
KNApSAcK_ID	C00009428 
NAME	6,7,2',4',5'-Pentamethoxyisoflavone 
CAS_RN	24203-68-7 
FORMULA	C20H20O7 
EXACTMASS	372.120902994 
AVERAGEMASS	372.3686 
SMILES	COc(c1)c(C(C2=O)=COc(c3)c2cc(OC)c3OC)cc(OC)c1OC 
M  END