CDK     1028232202

 19 21  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
   -0.7537   -0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862   -1.2330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3057   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0086    0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1687   -2.0176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932   -1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7207   -1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1127   -0.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8156    0.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2288   -2.1582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3677    0.2661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6226    1.0507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9197   -0.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4295    1.2223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7267   -0.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9816    0.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6845    2.0069    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 
  3  6  1  0  0  0  0 
  4  7  1  6  0  0  0 
  4  8  1  0  0  0  0 
  4  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
  6 11  1  0  0  0  0 
  8 12  2  0  0  0  0 
 13 10  1  6  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 16 14  1  0  0  0  0 
 15 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 16 19  1  6  0  0  0 
  5  8  1  0  0  0  0 
 11 13  1  0  0  0  0 
 17 18  1  0  0  0  0 
M  END
> <ID>
CHEBI:199975

> <NAME>
Thielavialide D

> <STAR>
2

> <IUPAC_NAME>
(3S,6R,6'S)-6-hydroxy-6,6'-dimethylspiro[1,4-dihydrocyclopenta[c]pyran-3,2'-oxane]-5,7-dione

> <FORMULA>
C14H18O5

> <MASS>
266.293

> <MONOISOTOPIC_MASS>
266.11542

> <CHARGE>
0

> <SMILES>
O=C1C2=C(C[C@]3(O[C@H](CCC3)C)OC2)C([C@]1(O)C)=O

> <INCHI>
InChI=1S/C14H18O5/c1-8-4-3-5-14(19-8)6-9-10(7-18-14)12(16)13(2,17)11(9)15/h8,17H,3-7H2,1-2H3/t8-,13+,14-/m0/s1

> <INCHIKEY>
BUUQIDZEVQVFNH-PCTYZZJISA-N

$$$$