Mol:FLIE2CNS0002

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 24 28  0  0  0  0  0  0  0  0999 V2000 
   -2.1566    0.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1566    0.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6003   -0.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0440    0.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0440    0.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6003    1.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4877   -0.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0686    0.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0686    0.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4877    1.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6247   -0.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6247   -0.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2194   -1.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8142   -0.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8142   -0.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2194    0.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4819   -0.8138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7129    1.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6247    1.1573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4674   -1.0262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8711   -0.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4674    0.0850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8711    0.2853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1566   -0.1272    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 
 21 22  1  0  0  0  0 
 22 15  1  0  0  0  0 
  2 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  23  24 
M  SBL   1  1  27 
M  SMT   1 ^OCH3 
M  SBV   1 27   -6.2289    5.1145 
S  SKP  8 
ID	FLIE2CNS0002 
KNApSAcK_ID	C00009770 
NAME	Tephrosol;3-Hydroxy-2-methoxy-8,9-methylenedioxycoumestan 
CAS_RN	75656-29-0 
FORMULA	C17H10O7 
EXACTMASS	326.042652674 
AVERAGEMASS	326.2571 
SMILES	COc(c(O)5)cc(c(c5)4)c(o1)c(C(=O)O4)c(c2)c(cc(O3)c(OC3)2)1 
M  END