Mol:FLIAECNS0013

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 25 28  0  0  0  0  0  0  0  0999 V2000 
   -2.1455    0.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1455    0.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5892   -0.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0329    0.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0329    0.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5892    1.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4766   -0.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0797    0.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0797    0.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4766    1.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6358   -0.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6358   -0.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2306   -1.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8253   -0.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8253   -0.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2306    0.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7564    1.0347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1340    0.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7564   -0.0046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4766   -0.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4196   -1.1571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4196    0.2159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1340   -0.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0256   -0.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3112   -0.7004    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  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  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 11  2  0  0  0  0 
  1  2  1  0  0  0  0 
  1 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19  2  1  0  0  0  0 
  7 20  2  0  0  0  0 
 14 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  3 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
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  SBV   1 25   -6.6210    4.5618 
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  SBV   2 27   -7.6516    4.0582 
S  SKP  8 
ID	FLIAECNS0013 
KNApSAcK_ID	C00009862 
NAME	Iriskashmirianin;4'-Hydroxy-5,3'-dimethoxy-6,7-methylenedioxyisoflavone 
CAS_RN	128700-90-3 
FORMULA	C18H14O7 
EXACTMASS	342.073952802 
AVERAGEMASS	342.29956000000004 
SMILES	c(c34)c(c1c(c3OCO4)OC)OC=C(c(c2)cc(OC)c(O)c2)C1=O 
M  END