CDK     1029232201

 16 15  0  0  0  0  0  0  0  0999 V2000
    3.5724    0.8250    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
    4.2870   -0.4125    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
    5.0014    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870   -1.2375    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
    5.7159   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014   -1.6500    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
    6.4304    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4290   -1.2375    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
    7.1449   -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
    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  2  0  0  0  0 
  3  6  1  0  0  0  0 
  4  7  1  0  0  0  0 
  5  8  1  0  0  0  0 
  6  9  1  0  0  0  0 
  7 10  1  0  0  0  0 
 11  8  1  0  0  0  0 
 10 12  2  0  0  0  0 
 10 13  1  0  0  0  0 
 11 14  1  6  0  0  0 
 11 15  1  0  0  0  0 
 13 16  1  0  0  0  0 
M  END
> <ID>
CHEBI:202828

> <NAME>
(7E)-(+)-7-ethyl-10-hydroxy-7-undecene-3,6-dione

> <STAR>
2

> <IUPAC_NAME>
(E)-7-ethyl-10-hydroxyundec-7-ene-3,6-dione

> <FORMULA>
C13H22O3

> <MASS>
226.316

> <MONOISOTOPIC_MASS>
226.15689

> <CHARGE>
0

> <SMILES>
O=C(/C(=C/C[C@@H](O)C)/CC)CCC(=O)CC

> <INCHI>
InChI=1S/C13H22O3/c1-4-11(7-6-10(3)14)13(16)9-8-12(15)5-2/h7,10,14H,4-6,8-9H2,1-3H3/b11-7+/t10-/m0/s1

> <INCHIKEY>
ORXJSCDQUTXZPA-VUBLIPMDSA-N

$$$$