CDK     1029232201

 14 13  0  0  0  0  0  0  0  0999 V2000
    7.1449   -0.4125    0.0000 O   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 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
    4.2870   -0.4125    0.0000 C   0  0  1  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
    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 O   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
    0.7145    0.8250    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
  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 
  6  5  1  0  0  0  0 
  6  7  1  1  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
M  END
> <ID>
CHEBI:202939

> <NAME>
Catathelasmol E

> <STAR>
2

> <IUPAC_NAME>
[(4S)-5-acetyloxy-4-hydroxypentyl] acetate

> <FORMULA>
C9H16O5

> <MASS>
204.222

> <MONOISOTOPIC_MASS>
204.09977

> <CHARGE>
0

> <SMILES>
O=C(OC[C@@H](O)CCCOC(=O)C)C

> <INCHI>
InChI=1S/C9H16O5/c1-7(10)13-5-3-4-9(12)6-14-8(2)11/h9,12H,3-6H2,1-2H3/t9-/m0/s1

> <INCHIKEY>
IINLCSVXAQHGFW-VIFPVBQESA-N

$$$$