Mol:FLIAAAND0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 31 35  0  0  0  0  0  0  0  0999 V2000 
   -2.3183    0.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3183   -0.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7620   -0.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2057   -0.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2057    0.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7620    0.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6494   -0.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0931   -0.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0931    0.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6494    0.4456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4630   -0.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4630   -1.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0577   -1.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6525   -1.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6525   -0.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0577   -0.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6494   -1.4845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2473   -1.8692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8421   -1.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8421   -0.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2473   -0.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7620   -1.4812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8421   -2.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.4963   -1.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8956    1.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5344    1.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7957    0.5543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8555    1.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.4963    1.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5351    2.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1759    2.2521    0.0000 O   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  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  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 
  1  2  1  0  0  0  0 
  7 17  2  0  0  0  0 
 14 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 15  1  0  0  0  0 
  3 22  1  0  0  0  0 
 19 23  1  0  0  0  0 
 19 24  1  0  0  0  0 
  6 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27  1  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 28 31  1  0  0  0  0 
S  SKP  8 
ID	FLIAAAND0001 
KNApSAcK_ID	C00009939 
NAME	Ulexone C 
CAS_RN	128988-22-7 
FORMULA	C25H24O6 
EXACTMASS	420.1572885 
AVERAGEMASS	420.45446 
SMILES	c(c21)(c(O3)c(C(=O)C(c(c4)ccc(O5)c4C=CC5(C)C)=C3)c(c2)O)CC(O1)C(C)(C)O 
M  END