Ketcher 11281814022D 1   1.00000     0.00000     0

  8  7  0     0  0            999 V2000
    9.0209   -6.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1714   -6.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2718   -6.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4223   -6.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -6.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6732   -6.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8705   -6.8077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0209   -5.3085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  2  0     0  0
  3  4  1  0     0  0
  4  5  2  0     0  0
  5  6  1  0     0  0
  1  7  1  0     0  0
  1  8  2  0     0  0
M  END
> <ID>
CHEBI:82334

> <NAME>
(E,E)-2,4-hexadienal

> <DEFINITION>
A hexadienal that is hexanal with trans double bonds at positions 2 and 4. It is found in tomatoes, kiwi fruit, mangoes, potato chips, herbs and spices.

> <STAR>
3

> <SYNONYM>
trans-2,4-hexadienal; trans,trans-hexa-2,4-dienal; trans,trans-2,4-hexadienal; trans,trans-2,4-hexadien-1-al; sorbic aldehyde; sorbaldehyde; 2,4-(E-E)-hexadienal; (E,E)-2,4-hexadienal; (E,E)-2,4-hexadien-1-al; (2E,4E)-hexa-2,4-dienal

> <IUPAC_NAME>
(2E,4E)-hexa-2,4-dienal

> <FORMULA>
C6H8O

> <MASS>
96.127

> <MONOISOTOPIC_MASS>
96.05751

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C6H8O/c1-2-3-4-5-6-7/h2-6H,1H3/b3-2+,5-4+

> <INCHIKEY>
BATOPAZDIZEVQF-MQQKCMAXSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1698401

> <CAS_REGISTRY_NUMBER>
142-83-6

> <CHEMIDPLUS>
142-83-6

> <KEGG_COMPOUND_ACCESSION>
C19249

> <KNAPSACK_ACCESSION>
C00035881

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA06000006

> <NIST_CHEMISTRY_WEBBOOK>
142-83-6

> <AGRICOLA_CITATION>
IND44358114; IND44589394

> <PUBMED_CITATION>
14999299; 17203148

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