Mol:FLIA1CNS0008

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 23 25  0  0  0  0  0  0  0  0999 V2000 
   -2.0313    0.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0313    0.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4750    0.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9187    0.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9187    0.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4750    1.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3624    0.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1939    0.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1939    0.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3624    1.3182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7500    0.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7500   -0.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3448   -0.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9396   -0.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9396    0.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3448    0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3624   -0.6087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2447    1.3060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0571    1.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9396   -0.6532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.9396   -0.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9274   -1.1682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6419   -1.5807    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 
 13 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
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    0.9274   -1.1682 
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    2.1766   -0.8595 
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   -2.0941    1.3672 
S  SKP  8 
ID	FLIA1CNS0008 
KNApSAcK_ID	C00009405 
NAME	Cabreuvin;7,3',4'-Trimethoxyisoflavone 
CAS_RN	1621-61-0 
FORMULA	C18H16O5 
EXACTMASS	312.099773622 
AVERAGEMASS	312.31664 
SMILES	c(c21)(OC=C(c(c3)cc(OC)c(OC)c3)C2=O)cc(OC)cc1 
M  END