CDK     1030232203

 18 17  0  0  0  0  0  0  0  0999 V2000
    8.5739   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8594    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8594    0.8250    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
    6.8429    0.7145    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
    6.0179    0.7145    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
    4.2869   -0.4125    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
    2.8580   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.8250    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 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
    0.7145    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 
  5  3  1  0  0  0  0 
  5  6  1  6  0  0  0 
  5  7  1  0  0  0  0 
  5  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
M  END
> <ID>
CHEBI:223276

> <NAME>
Pseudoalteromone B

> <STAR>
2

> <IUPAC_NAME>
(E,10S)-10-hydroxy-6,10-dimethyltridec-6-ene-2,12-dione

> <FORMULA>
C15H26O3

> <MASS>
254.370

> <MONOISOTOPIC_MASS>
254.18819

> <CHARGE>
0

> <SMILES>
O=C(C[C@@](O)(CC/C=C(/CCCC(=O)C)\C)C)C

> <INCHI>
InChI=1S/C15H26O3/c1-12(7-5-9-13(2)16)8-6-10-15(4,18)11-14(3)17/h8,18H,5-7,9-11H2,1-4H3/b12-8+/t15-/m0/s1

> <INCHIKEY>
GTXUPRXWCSHMFU-JQVXPOPVSA-N

$$$$