Mol:FLIE1ANP0006

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 26 30  0  0  0  0  0  0  0  0999 V2000 
   -2.6301    1.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6301    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0738    0.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5175    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5175    1.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0738    1.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9612    0.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4049    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9612    1.3686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1512    0.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1512   -0.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7460   -0.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3408   -0.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3408    0.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7460    0.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9595   -0.6026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1864    1.3686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9350   -0.9459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4049    1.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9350    0.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5304   -0.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5304    0.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1244    0.4273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1864   -0.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5304   -1.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1513    1.3681    0.0000 O   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  2  0  0  0  0 
  9  5  1  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  2  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 10  1  0  0  0  0 
  7 16  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 
  8 19  1  0  0  0  0 
 14 20  1  0  0  0  0 
 18 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 20  1  0  0  0  0 
 22 23  1  0  0  0  0 
 21 24  1  0  0  0  0 
 21 25  1  0  0  0  0 
 19  9  1  0  0  0  0 
 19 26  2  0  0  0  0 
S  SKP  8 
ID	FLIE1ANP0006 
KNApSAcK_ID	C00010053 
NAME	Bavacoumestan A 
CAS_RN	129385-63-3 
FORMULA	C20H16O6 
EXACTMASS	352.094688244 
AVERAGEMASS	352.33744 
SMILES	c(O)(c1)ccc(c52)c1OC(c(c(c4)c(o5)cc(c43)OC(C)(C)C(O)C3)2)=O 
M  END