CDK     1029232203

 17 17  0  0  0  0  0  0  0  0999 V2000
    5.7159    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1449   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870   -1.2375    0.0000 O   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
    7.8594    0.0000    0.0000 C   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
    2.1435    0.0000    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
    0.7145    0.0000    0.0000 C   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
  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 
  5  7  2  0  0  0  0 
  8  5  1  0  0  0  0 
  6  9  1  0  0  0  0 
  8 10  1  6  0  0  0 
  8 11  1  0  0  0  0 
  9 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  6  7  1  0  0  0  0 
M  END
> <ID>
CHEBI:205278

> <NAME>
Nodulisporipyrone A

> <STAR>
2

> <IUPAC_NAME>
6-[(1R)-1-hydroxyheptyl]-4-methoxypyran-2-one

> <FORMULA>
C13H20O4

> <MASS>
240.299

> <MONOISOTOPIC_MASS>
240.13616

> <CHARGE>
0

> <SMILES>
O=C1OC(=CC(=C1)OC)[C@H](O)CCCCCC

> <INCHI>
InChI=1S/C13H20O4/c1-3-4-5-6-7-11(14)12-8-10(16-2)9-13(15)17-12/h8-9,11,14H,3-7H2,1-2H3/t11-/m1/s1

> <INCHIKEY>
PWEKKOYBULKAHZ-LLVKDONJSA-N

$$$$