CDK     1029232203

 13 12  0  0  0  0  0  0  0  0999 V2000
    5.7158   -0.4125    0.0000 O   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
    5.0014    0.8250    0.0000 O   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
    4.2869   -1.2375    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
    2.8579   -1.2375    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
    1.4290   -1.2375    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 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
M  END
> <ID>
CHEBI:205451

> <NAME>
Xylarinic acid B

> <STAR>
2

> <IUPAC_NAME>
(E)-2,4,6-trimethyloct-2-enoic acid

> <FORMULA>
C11H20O2

> <MASS>
184.279

> <MONOISOTOPIC_MASS>
184.14633

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C11H20O2/c1-5-8(2)6-9(3)7-10(4)11(12)13/h7-9H,5-6H2,1-4H3,(H,12,13)/b10-7+

> <INCHIKEY>
JFYAXXZUKVGZAG-JXMROGBWSA-N

$$$$