Mol:FLICQUNS0003

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 23 25  0  0  0  0  0  0  0  0999 V2000 
   -2.1831    1.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1831    0.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6268    0.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0705    0.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0705    1.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6268    1.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5142    0.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0421    0.4859    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    0.0421    1.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5142    1.4494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5982    0.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5982   -0.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1930   -0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7878   -0.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7878    0.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1930    0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0040   -0.8650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7392    1.4493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3820    0.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6538   -1.0220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.5199   -1.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7756   -1.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4901   -1.4494    0.0000 C   0  0  0  0  0  0  0  0  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  1  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  1  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  1  0  0  0  0 
 16 11  2  0  0  0  0 
  1  2  1  0  0  0  0 
 12 17  2  0  0  0  0 
  1 18  1  0  0  0  0 
 15 19  2  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 
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    0.7756   -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    2.0247   -0.7282 
S  SKP  8 
ID	FLICQUNS0003 
KNApSAcK_ID	C00009742 
NAME	Pendulone;7-Hydroxy-3',4'-dimethoxyisoflavanquinone 
CAS_RN	69359-09-7 
FORMULA	C17H16O6 
EXACTMASS	316.094688244 
AVERAGEMASS	316.30534 
SMILES	COc(c(=O)3)c(OC)c(=O)c(c3)C(C1)Cc(c2)c(cc(O)c2)O1 
M  END