Ketcher 10141613362D 1   1.00000     0.00000     0

  7  6  0     0  0            999 V2000
    0.0000    0.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8678   -0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8678   -0.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7355    0.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7355    0.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6033   -0.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7355    1.2870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  1  3  2  0     0  0
  2  4  1  0     0  0
  3  5  1  0     0  0
  4  6  1  0     0  0
  5  7  2  0     0  0
M  END
> <ID>
CHEBI:28913

> <NAME>
(2E)-hexenal

> <DEFINITION>
A 2-hexenal in which the olefinic double bond has E configuration. It occurs naturally in a wide range of fruits, vegetables, and spices.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:18539; CHEBI:6399

> <SYNONYM>
trans-2-hexenal; Leaf aldehyde; beta-propylacrolein; beta-propyl acrolein; 3-Propylacrolein; 2-trans-hexenal; 2-Hexenal, (2E)-; (E)-hex-2-enal; (E)-hex-2-enal; (E)-2-Hexenal; (E)-2-hexenal

> <IUPAC_NAME>
(2E)-hex-2-enal

> <FORMULA>
C6H10O

> <MASS>
98.143

> <MONOISOTOPIC_MASS>
98.07316

> <CHARGE>
0

> <SMILES>
C(\CCC)=C/C=O

> <INCHI>
InChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3/b5-4+

> <INCHIKEY>
MBDOYVRWFFCFHM-SNAWJCMRSA-N

> <CAS_REGISTRY_NUMBER>
6728-26-3

> <REAXYS_REGISTRY_NUMBER>
1699684

> <CHEMIDPLUS>
6728-26-3

> <KEGG_COMPOUND_ACCESSION>
C08497

> <AGRICOLA_CITATION>
IND500593635

> <PUBMED_CITATION>
21548650; 22177713; 22417509; 22420267; 22978292; 23047086; 23865451; 25842326; 26170398; 26475511; 26711914; 27031425; 27129773; 27414986; 27434044

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