CDK     1030232203

 29 31  0  0  0  0  0  0  0  0999 V2000
    5.0013    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4303    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4303   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4303    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -3.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    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  2  0  0  0  0 
  3  6  1  0  0  0  0 
  4  7  2  0  0  0  0 
  4  8  1  0  0  0  0 
  5  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
  6 11  1  0  0  0  0 
  6 12  2  0  0  0  0 
  7 13  1  0  0  0  0 
  8 14  2  0  0  0  0 
  8 15  1  0  0  0  0 
 10 16  2  0  0  0  0 
 10 17  1  0  0  0  0 
 12 18  1  0  0  0  0 
 13 19  2  0  0  0  0 
 15 20  1  0  0  0  0 
 17 21  1  0  0  0  0 
 17 22  1  0  0  0  0 
 17 23  1  0  0  0  0 
 18 24  1  0  0  0  0 
 19 25  1  0  0  0  0 
 21 26  2  0  0  0  0 
 24 27  2  0  0  0  0 
 27 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
  7  9  1  0  0  0  0 
 12 16  1  0  0  0  0 
 14 19  1  0  0  0  0 
M  END
> <ID>
CHEBI:225022

> <NAME>
Staprexanthone E

> <STAR>
2

> <IUPAC_NAME>
1-hydroxy-8-(hydroxymethyl)-6-methyl-4-(2-methylbut-3-en-2-yl)-2-(3-methylbut-2-enyl)xanthen-9-one

> <FORMULA>
C25H28O4

> <MASS>
392.495

> <MONOISOTOPIC_MASS>
392.19876

> <CHARGE>
0

> <SMILES>
O=C1C2=C(OC3=C1C(=CC(=C3)C)CO)C(=CC(=C2O)CC=C(C)C)C(C=C)(C)C

> <INCHI>
InChI=1S/C25H28O4/c1-7-25(5,6)18-12-16(9-8-14(2)3)22(27)21-23(28)20-17(13-26)10-15(4)11-19(20)29-24(18)21/h7-8,10-12,26-27H,1,9,13H2,2-6H3

> <INCHIKEY>
KJEFWQMWFUOAFR-UHFFFAOYSA-N

$$$$