CDK     1029232202

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.9447   -2.1582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6091   -1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0216   -0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8021   -1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4695   -0.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1890   -1.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6411    0.7301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4044   -1.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3606   -2.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7913   -2.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7475   -3.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9628   -2.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3497   -3.4412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449    3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8594    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449    4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  4  7  2  0  0  0  0 
  5  8  2  0  0  0  0 
  6  9  2  0  0  0  0 
  6 10  1  0  0  0  0 
  7 11  1  0  0  0  0 
  9 12  1  0  0  0  0 
 10 13  2  0  0  0  0 
 11 14  1  0  0  0  0 
 12 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 14 17  1  0  0  0  0 
 15 18  1  0  0  0  0 
 16 19  1  0  0  0  0 
 17 20  2  0  0  0  0 
 19 21  2  0  0  0  0 
 19 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
  5  7  1  0  0  0  0 
 13 15  1  0  0  0  0 
 20 21  1  0  0  0  0 
M  END
> <ID>
CHEBI:204294

> <NAME>
Asperterone

> <STAR>
2

> <IUPAC_NAME>
3-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-(4-hydroxyphenyl)uran-2,5-dione

> <FORMULA>
C22H20O5

> <MASS>
364.397

> <MONOISOTOPIC_MASS>
364.13107

> <CHARGE>
0

> <SMILES>
O=C1OC(=O)C(=C1C2=CC=C(O)C=C2)CC3=CC(=C(O)C=C3)CC=C(C)C

> <INCHI>
InChI=1S/C22H20O5/c1-13(2)3-5-16-11-14(4-10-19(16)24)12-18-20(22(26)27-21(18)25)15-6-8-17(23)9-7-15/h3-4,6-11,23-24H,5,12H2,1-2H3

> <INCHIKEY>
BFDQKBYABNXUJF-UHFFFAOYSA-N

$$$$