CDK     1028232201

 15 15  0  0  0  0  0  0  0  0999 V2000
    1.4290   -0.4125    0.0000 O   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
    0.0000   -0.4125    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
    0.0000   -1.2375    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
   -1.4290   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8875    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 
  3  4  2  0  0  0  0 
  3  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  4  7  1  0  0  0  0 
  5  8  1  0  0  0  0 
  5  9  2  0  0  0  0 
  6 10  3  0  0  0  0 
  7 11  1  0  0  0  0 
  7 12  2  0  0  0  0 
 10 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
  9 12  1  0  0  0  0 
M  END
> <ID>
CHEBI:198255

> <NAME>
Frustulosin

> <STAR>
2

> <IUPAC_NAME>
3,6-dihydroxy-2-(3-methylbut-3-en-1-ynyl)benzaldehyde

> <FORMULA>
C12H10O3

> <MASS>
202.209

> <MONOISOTOPIC_MASS>
202.06299

> <CHARGE>
0

> <SMILES>
O=CC1=C(C#CC(=C)C)C(O)=CC=C1O

> <INCHI>
InChI=1S/C12H10O3/c1-8(2)3-4-9-10(7-13)12(15)6-5-11(9)14/h5-7,14-15H,1H2,2H3

> <INCHIKEY>
ZEFPFLXIQAIPNE-UHFFFAOYSA-N

$$$$