CDK     1030232201

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.0456    1.3726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6587    0.8205    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
    4.4657    0.9920    0.0000 C   0  0  1  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
    4.3261   -0.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8012    1.7457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8782    0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.0000    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
    4.4977   -1.1426    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
    2.1435   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    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
    2.1435   -2.4751    0.0000 O   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 
  4  2  1  0  0  0  0 
  3  5  1  0  0  0  0 
  3  6  2  0  0  0  0 
  4  7  1  1  0  0  0 
  4  8  1  0  0  0  0 
  5  9  2  0  0  0  0 
  5 10  1  0  0  0  0 
  6 11  1  0  0  0  0 
  9 12  1  0  0  0  0 
 10 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 12 15  2  0  0  0  0 
 13 16  1  0  0  0  0 
 14 17  1  0  0  0  0 
  6  8  1  0  0  0  0 
 13 15  1  0  0  0  0 
M  END
> <ID>
CHEBI:213963

> <NAME>
(S)-alternariphent A

> <STAR>
2

> <IUPAC_NAME>
(5S)-5-hydroxy-2-(3-hydroxy-5-methoxyphenyl)-3-methylcyclopent-2-en-1-one

> <FORMULA>
C13H14O4

> <MASS>
234.251

> <MONOISOTOPIC_MASS>
234.08921

> <CHARGE>
0

> <SMILES>
O=C1C(C2=CC(OC)=CC(=C2)O)=C(C)C[C@@H]1O

> <INCHI>
InChI=1S/C13H14O4/c1-7-3-11(15)13(16)12(7)8-4-9(14)6-10(5-8)17-2/h4-6,11,14-15H,3H2,1-2H3/t11-/m0/s1

> <INCHIKEY>
CWLFWIXNLVDJJO-NSHDSACASA-N

$$$$