CDK     1029232201

 20 21  0  0  0  0  0  0  0  0999 V2000
    8.2457    0.4912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6325   -0.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8255    0.1107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7188   -0.8813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4130   -0.6038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9651   -1.2169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4333   -1.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5925   -0.6900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7936   -2.0239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0405   -0.0769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1800   -1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3731   -1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    0.8250    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
    2.1434    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 
  4  2  1  0  0  0  0 
  5  3  1  1  0  0  0 
  6  4  1  0  0  0  0 
  4  7  1  6  0  0  0 
  8  5  1  0  0  0  0 
  6  9  1  6  0  0  0 
  8 10  1  1  0  0  0 
  8 11  1  0  0  0  0 
 12 10  1  1  0  0  0 
 11 13  1  0  0  0  0 
 14 12  1  0  0  0  0 
 14 15  1  1  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  5  6  1  0  0  0  0 
 12 13  1  0  0  0  0 
M  END
> <ID>
CHEBI:202941

> <NAME>
Cytospolide Q

> <STAR>
2

> <IUPAC_NAME>
(3R,4S,5S)-4-hydroxy-5-[(2R,5S)-5-[(1R)-1-hydroxyhexyl]oxolan-2-yl]-3-methyloxolan-2-one

> <FORMULA>
C15H26O5

> <MASS>
286.368

> <MONOISOTOPIC_MASS>
286.17802

> <CHARGE>
0

> <SMILES>
O=C1O[C@H]([C@@H]2O[C@H]([C@H](O)CCCCC)CC2)[C@H]([C@H]1C)O

> <INCHI>
InChI=1S/C15H26O5/c1-3-4-5-6-10(16)11-7-8-12(19-11)14-13(17)9(2)15(18)20-14/h9-14,16-17H,3-8H2,1-2H3/t9-,10-,11+,12-,13+,14-/m1/s1

> <INCHIKEY>
ZKXVHWXMVPMZPT-IKKURHKOSA-N

$$$$