CDK     1030232200

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.8579   -1.2375    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
    3.5724    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2869    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.2375    0.0000 C   0  0  1  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
    1.7310    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3185    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -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
  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 
  4  6  1  6  0  0  0 
  7  4  1  0  0  0  0 
  5  8  1  0  0  0  0 
  9  5  1  0  0  0  0 
  6 10  1  0  0  0  0 
  7 11  1  1  0  0  0 
  7 12  1  0  0  0  0 
  8 13  1  0  0  0  0 
  9 14  1  1  0  0  0 
 10 15  2  0  0  0  0 
 10 16  1  0  0  0  0 
  7  9  1  0  0  0  0 
M  END
> <ID>
CHEBI:208170

> <NAME>
Xylariacyclone B

> <STAR>
2

> <IUPAC_NAME>
[(1R,5R,6S)-5,6-dihydroxy-4-methoxy-6-methyl-2-oxocyclohex-3-en-1-yl] acetate

> <FORMULA>
C10H14O6

> <MASS>
230.216

> <MONOISOTOPIC_MASS>
230.07904

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C10H14O6/c1-5(11)16-9-6(12)4-7(15-3)8(13)10(9,2)14/h4,8-9,13-14H,1-3H3/t8-,9-,10-/m0/s1

> <INCHIKEY>
ODYIVPXZDYKWBQ-GUBZILKMSA-N

$$$$