Mol:FLIE1LNS0003

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 23 26  0  0  0  0  0  0  0  0999 V2000 
   -2.1830    0.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1830    0.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6267    0.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0704    0.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0704    0.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6267    1.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5141    0.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0422    0.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0422    0.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5141    1.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5983    0.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5983   -0.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1931   -1.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7879   -0.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7879    0.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1931    0.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5083   -0.6761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7393    1.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5983    1.2950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6539   -1.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.5200   -1.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4902    0.9379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2047    0.5254    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  2  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  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 
  7 17  1  0  0  0  0 
  1  2  1  0  0  0  0 
 18  1  1  0  0  0  0 
 12 17  1  0  0  0  0 
  9 19  2  0  0  0  0 
 14 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 16 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  25 
M  SMT   2  OCH3 
M  SVB   2 25    1.4902    0.9379 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  20  21 
M  SBL   1  1  23 
M  SMT   1  OCH3 
M  SVB   1 23    2.0248   -0.8826 
S  SKP  8 
ID	FLIE1LNS0003 
KNApSAcK_ID	C00009767 
NAME	Wairol;3-Hydroxy-7,9-dimethoxycoumestan;7-Hydroxy-10,12-dimethoxycoumestan 
CAS_RN	77331-73-8 
FORMULA	C17H12O6 
EXACTMASS	312.063388116 
AVERAGEMASS	312.27358 
SMILES	COc(c4)cc(o1)c(c(OC)4)c(C(=O)2)c1c(c3)c(cc(O)c3)O2 
M  END