Mol:FLIAECNS0003

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 25 28  0  0  0  0  0  0  0  0999 V2000 
   -1.8834    1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8834    0.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3271    0.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7708    0.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7708    1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3271    1.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2145    0.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3418    0.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3418    1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2145    1.5292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8979    0.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8979   -0.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4927   -0.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0875   -0.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0875    0.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4927    0.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2145   -0.3977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4395    1.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6355   -1.4574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3185   -1.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5979   -0.9018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3271   -0.7555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3271   -1.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5979    0.6571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.5898    0.7840    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 
 13 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 14  1  0  0  0  0 
  3 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   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  24  25 
M  SBL   2  1  27 
M  SMT   2  OCH3 
M  SVB   2 27   -2.5979    0.6571 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  22  23 
M  SBL   1  1  25 
M  SMT   1  OCH3 
M  SVB   1 25   -1.7635    0.0839 
S  SKP  8 
ID	FLIAECNS0003 
KNApSAcK_ID	C00009476 
NAME	Dipteryxine;Isoplatycarpanetin;7-Hydroxy-5,6-dimethoxy-3',4'-methylenedioxyisoflavone 
CAS_RN	68862-19-1 
FORMULA	C18H14O7 
EXACTMASS	342.073952802 
AVERAGEMASS	342.29956000000004 
SMILES	c(c41)(OCO4)ccc(C(C3=O)=COc(c32)cc(c(c2OC)OC)O)c1 
M  END