CDK     1030232201

 15 16  0  0  0  0  0  0  0  0999 V2000
    0.7145    0.0000    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
    0.0617   -1.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6817    0.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8296   -1.5366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5431   -1.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4700   -0.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3000   -2.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3589   -1.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7714   -0.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9109   -2.2865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5784   -1.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6647   -1.9509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4896   -1.9509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0771   -2.6654    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 
  3  6  2  0  0  0  0 
  4  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  6  9  1  0  0  0  0 
  7 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 13 11  1  0  0  0  0 
 13 14  1  6  0  0  0 
 13 15  1  0  0  0  0 
  9 10  2  0  0  0  0 
 12 13  1  0  0  0  0 
M  END
> <ID>
CHEBI:210813

> <NAME>
Nemanolone A

> <STAR>
2

> <IUPAC_NAME>
2,7,8-trihydroxy-2-methyl-3H-cyclohepta[b]uran-6-one

> <FORMULA>
C10H10O5

> <MASS>
210.185

> <MONOISOTOPIC_MASS>
210.05282

> <CHARGE>
0

> <SMILES>
O=C1C(O)=C(O)C=2O[C@@](O)(C)CC2C=C1

> <INCHI>
InChI=1S/C10H10O5/c1-10(14)4-5-2-3-6(11)7(12)8(13)9(5)15-10/h2-3,14H,4H2,1H3,(H2,11,12,13)/t10-/m0/s1

> <INCHIKEY>
YQCYXAQZWILYDX-JTQLQIEISA-N

$$$$