Mol:FLII1LNP0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 25 28  0  0  0  0  0  0  0  0999 V2000 
   -2.5795    0.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5795    0.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0232    0.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4669    0.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4669    0.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0232    1.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9106    0.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3543    0.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9106    1.3158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2018    0.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2018   -0.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7966   -0.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3913   -0.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3913    0.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7966    0.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9048   -0.6554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1358    1.3158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9861   -0.9991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5809   -0.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5809    0.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9861    0.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5809   -1.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1358   -0.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0937    0.9586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5471    1.8499    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 
  9  5  1  0  0  0  0 
  8 10  1  0  0  0  0 
 10 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 10  2  0  0  0  0 
  7 16  1  0  0  0  0 
  1  2  1  0  0  0  0 
 17  1  1  0  0  0  0 
 11 16  1  0  0  0  0 
 13 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 14  1  0  0  0  0 
 19 22  1  0  0  0  0 
 19 23  1  0  0  0  0 
 15 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  24  25 
M  SBL   1  1  27 
M  SMT   1  OCH3 
M  SVB   1 27    1.0937    0.9586 
S  SKP  8 
ID	FLII1LNP0001 
KNApSAcK_ID	C00009808 
NAME	Neoraufurane 
CAS_RN	53734-76-2 
FORMULA	C20H18O5 
EXACTMASS	338.115423686 
AVERAGEMASS	338.35392 
SMILES	COc(c43)c(c1cc(OC(C=C4)(C)C)3)cc(c(c2)c(O)cc(O)c2)o1 
M  END