13818518
  CDK     0829231231

  9  8  0  0  0  0  0  0  0  0999 V2000
    2.0930   -0.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0 
  2  4  2  0  0  0  0 
  2  5  1  0  0  0  0 
  2  6  1  0  0  0  0 
  3  4  1  0  0  0  0 
  3  7  1  0  0  0  0 
  3  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
M  END
> <ID>
CHEBI:195682

> <NAME>
2,4-Dimethyl-2E,4E-hexadien-1-ol

> <STAR>
2

> <IUPAC_NAME>
(2E,4E)-2,4-dimethylhexa-2,4-dien-1-ol

> <FORMULA>
C8H14O

> <MASS>
126.199

> <MONOISOTOPIC_MASS>
126.10447

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C8H14O/c1-4-7(2)5-8(3)6-9/h4-5,9H,6H2,1-3H3/b7-4+,8-5+

> <INCHIKEY>
YZDKYYZSTTWZDN-NSLJXJERSA-N

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA05000114

$$$$