CDK     1030232201

 14 13  0  0  0  0  0  0  0  0999 V2000
    4.2870   -1.2375    0.0000 O   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
    5.0014    0.0000    0.0000 C   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
    5.0014    0.8250    0.0000 O   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
    2.8579   -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  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
    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
    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  1  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 
  3  6  1  0  0  0  0 
  4  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  7  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
  8 11  1  0  0  0  0 
  9 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
M  END
> <ID>
CHEBI:216427

> <NAME>
7(E),9(E)-undecandiene-2,4,5-triol

> <STAR>
2

> <IUPAC_NAME>
(7E,9E)-undeca-7,9-diene-2,4,5-triol

> <FORMULA>
C11H20O3

> <MASS>
200.278

> <MONOISOTOPIC_MASS>
200.14124

> <CHARGE>
0

> <SMILES>
OC(C(O)CC(O)C)C/C=C/C=C/C

> <INCHI>
InChI=1S/C11H20O3/c1-3-4-5-6-7-10(13)11(14)8-9(2)12/h3-6,9-14H,7-8H2,1-2H3/b4-3+,6-5+

> <INCHIKEY>
OSTNSHOKSUHSMY-VNKDHWASSA-N

$$$$