CDK     1030232202

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.5552   -0.6038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7347   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1826   -0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3222   -1.4045    0.0000 C   0  0  1  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
    1.5152   -1.2330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4084   -2.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1291   -1.5760    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
    1.1027   -1.9475    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6547   -2.5605    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
    0.2822   -2.0337    0.0000 O   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  2  0  0  0  0 
  6  4  1  0  0  0  0 
  4  7  1  0  0  0  0 
  4  8  1  1  0  0  0 
  5  9  1  0  0  0  0 
 10  6  1  0  0  0  0 
  7 11  1  0  0  0  0 
  9 12  1  0  0  0  0 
 10 13  1  6  0  0  0 
  6  5  1  6  0  0  0 
 10 11  1  0  0  0  0 
M  END
> <ID>
CHEBI:216844

> <NAME>
(+)-nigrosporione A

> <STAR>
2

> <IUPAC_NAME>
(3S,3aS,6aS)-3-hydroxy-4-methoxy-6a-methyl-3,3a-dihydro-1H-cyclopenta[c]uran-6-one

> <FORMULA>
C9H12O4

> <MASS>
184.191

> <MONOISOTOPIC_MASS>
184.07356

> <CHARGE>
0

> <SMILES>
O=C1C=C(OC)[C@@H]2[C@]1(CO[C@@H]2O)C

> <INCHI>
InChI=1S/C9H12O4/c1-9-4-13-8(11)7(9)5(12-2)3-6(9)10/h3,7-8,11H,4H2,1-2H3/t7-,8-,9-/m0/s1

> <INCHIKEY>
PBCAFSVBCMHJCT-CIUDSAMLSA-N

$$$$