CDK     1029232200

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.2780   -0.0320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4710    0.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1355    0.8932    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
    2.3150    0.8070    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
    2.1435    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.6500    0.0000 O   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
    1.4290   -0.4125    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.4751    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  2  0  0  0  0 
  4  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  6  9  1  0  0  0  0 
  7 10  2  0  0  0  0 
  9 11  2  0  0  0  0 
  9 12  1  0  0  0  0 
 10 13  1  0  0  0  0 
 11 14  1  0  0  0  0 
 13 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
  5  7  1  0  0  0  0 
 10 11  1  0  0  0  0 
M  END
> <ID>
CHEBI:201944

> <NAME>
Microsphaerophthalide B

> <STAR>
2

> <IUPAC_NAME>
7-hydroxy-5-methoxy-6-methyl-1-oxo-3H-2-benzouran-4-carbaldehyde

> <FORMULA>
C11H10O5

> <MASS>
222.196

> <MONOISOTOPIC_MASS>
222.05282

> <CHARGE>
0

> <SMILES>
O=C1OCC=2C1=C(O)C(=C(OC)C2C=O)C

> <INCHI>
InChI=1S/C11H10O5/c1-5-9(13)8-7(4-16-11(8)14)6(3-12)10(5)15-2/h3,13H,4H2,1-2H3

> <INCHIKEY>
SVZPKLXBLKCLOS-UHFFFAOYSA-N

$$$$