11116298
  CDK     0829231231

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.8800   -0.2256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8800   -1.1955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5474   -0.7106    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2149   -0.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1349    0.5590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2149   -1.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600    0.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600   -1.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1349   -1.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9855    1.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  6  0  0  0 
  1  5  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2  9  1  0  0  0  0 
  3  4  1  0  0  0  0 
  3  6  1  0  0  0  0 
  4  7  1  0  0  0  0 
  5  7  1  0  0  0  0 
  5 10  1  6  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
M  END
> <ID>
CHEBI:195754

> <NAME>
2S,5R-chalcogran

> <STAR>
2

> <IUPAC_NAME>
(2R,5S)-2-ethyl-1,6-dioxaspiro[4.4]nonane

> <FORMULA>
C9H16O2

> <MASS>
156.225

> <MONOISOTOPIC_MASS>
156.11503

> <CHARGE>
0

> <SMILES>
O1[C@]2(OCCC2)CC[C@H]1CC

> <INCHI>
InChI=1S/C9H16O2/c1-2-8-4-6-9(11-8)5-3-7-10-9/h8H,2-7H2,1H3/t8-,9+/m1/s1

> <INCHIKEY>
DCWKALWZHORJAO-BDAKNGLRSA-N

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPK09000004

$$$$