CDK    9/10/12,15:49

 18 19  0  0  0  0  0  0  0  0999 V2000
   13.1417   -8.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3458   -6.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1375   -6.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3542   -7.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6292   -7.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6333   -6.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6333   -8.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9208   -6.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9208   -7.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7250   -8.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3875   -5.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5125   -9.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6292   -5.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -8.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2042   -8.2292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6333   -9.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5208   -8.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4917   -7.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
  5  1  1  0  0  0  0 
  6  2  2  0  0  0  0 
  7  4  2  0  0  0  0 
  8  6  1  0  0  0  0 
  9  7  1  0  0  0  0 
 10  1  1  0  0  0  0 
 11  3  2  0  0  0  0 
 12 10  2  0  0  0  0 
 13  6  1  0  0  0  0 
  1 14  1  6  0  0  0 
 15  9  1  0  0  0  0 
 16  7  1  0  0  0  0 
 17 10  1  0  0  0  0 
 18 15  1  0  0  0  0 
  2  3  1  0  0  0  0 
  9  8  2  0  0  0  0 
M  END
> <ID>
CHEBI:67768

> <NAME>
(R)-3-Acetyl-7-hydroxy-5-methoxy-3,4-dimethylisobenzofuran-1(3H)-one

> <DEFINITION>
A natural product found in Leptosphaeria species and Halorosellinia oceanica. 

> <STAR>
2

> <FORMULA>
C13H14O5

> <MASS>
250.24730

> <MONOISOTOPIC_MASS>
250.08412

> <CHARGE>
0

> <SMILES>
COc1cc(O)c2C(=O)O[C@@](C)(C(C)=O)c2c1C

> <INCHI>
InChI=1S/C13H14O5/c1-6-9(17-4)5-8(15)10-11(6)13(3,7(2)14)18-12(10)16/h5,15H,1-4H3/t13-/m0/s1

> <INCHIKEY>
MSFOCQWGXBBMOV-ZDUSSCGKSA-N

> <PUBMED_CITATION>
21265556

$$$$