Ketcher 07132010232D 1   1.00000     0.00000     0

  7  6  0     0  0            999 V2000
   10.0245   -8.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1585   -9.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2925   -8.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4265   -9.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0245   -7.8917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5605   -8.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8905   -9.3918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0     0  0
  5  1  2  0     0  0
  3  2  2  0     0  0
  4  3  1  0     0  0
  4  6  1  0     0  0
  1  7  1  0     0  0
M  END
> <ID>
CHEBI:156100

> <NAME>
(E)-2-pentenal

> <DEFINITION>
A 2-pentenal in which the double bond has (E)-configuration. It is found in cigarette smoke, virgin olive oil, and milk.

> <STAR>
3

> <SYNONYM>
trans-pent-2-enal; trans-2-pentenal; trans-2-penten-1-al; 2-(E)-pentenal; (E)-pent-2-enal; (E)-pent-2-en-1-al; (E)-2-pentenal

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

> <FORMULA>
C5H8O

> <MASS>
84.118

> <MONOISOTOPIC_MASS>
84.05751

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C5H8O/c1-2-3-4-5-6/h3-5H,2H2,1H3/b4-3+

> <INCHIKEY>
DTCCTIQRPGSLPT-ONEGZZNKSA-N

> <CAS_REGISTRY_NUMBER>
1576-87-0

> <REAXYS_REGISTRY_NUMBER>
1719742

> <CHEMIDPLUS>
1576-87-0

> <METACYC_ACCESSION>
CPD-13228

> <NIST_CHEMISTRY_WEBBOOK>
1576-87-0

> <PUBMED_CITATION>
21169366; 27322490; 27566362; 29374187; 30409573; 31474722; 31620117; 31655477; 32123512; 32242562

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