Mol:FLIAECNS0012

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 25 28  0  0  0  0  0  0  0  0999 V2000 
   -2.1455    0.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1455    0.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5892    0.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0329    0.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0329    0.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5892    1.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4766    0.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0797    0.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0797    0.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4766    1.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6358    0.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6358   -0.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2306   -1.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8253   -0.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8253    0.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2306    0.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7564    1.1724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1340    0.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7564    0.1330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5892   -0.6318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4766   -0.6318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4196    0.3535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1340   -0.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6913   -1.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.5573   -1.6764    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 
  3 20  1  0  0  0  0 
  7 21  2  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 14 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    2.0623   -0.8826 
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    2.4196    0.3535 
S  SKP  8 
ID	FLIAECNS0012 
KNApSAcK_ID	C00009861 
NAME	Squarrosin;5-Hydroxy-3',4'-dimethoxy-6,7-methylenedioxyisoflavone 
CAS_RN	126419-15-6 
FORMULA	C18H14O7 
EXACTMASS	342.073952802 
AVERAGEMASS	342.29956000000004 
SMILES	c(c34)c(c1c(c3OCO4)O)OC=C(c(c2)cc(OC)c(OC)c2)C1=O 
M  END