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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2014-10-08 15:56:43 UTC
Update Date2022-03-07 03:17:49 UTC
HMDB IDHMDB0061891
Secondary Accession Numbers
  • HMDB61891
Metabolite Identification
Common Name(E,Z)-2,4-Heptadienal
Description(E,Z)-2,4-Heptadienal belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms. Thus, (e,Z)-2,4-heptadienal is considered to be a fatty aldehyde lipid molecule (E,Z)-2,4-Heptadienal is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral (E,Z)-2,4-Heptadienal is a cinnamon and hazelnut tasting compound. Outside of the human body, (E,Z)-2,4-Heptadienal is found, on average, in the highest concentration within kohlrabis (E,Z)-2,4-Heptadienal has also been detected, but not quantified in, cauliflowers. This could make (e,Z)-2,4-heptadienal a potential biomarker for the consumption of these foods.
Structure
Data?1563866243
SynonymsNot Available
Chemical FormulaC7H10O
Average Molecular Weight110.1537
Monoisotopic Molecular Weight110.073164942
IUPAC Name(2E,4Z)-hepta-2,4-dienal
Traditional Name(2E,4Z)-hepta-2,4-dienal
CAS Registry NumberNot Available
SMILES
CC\C=C/C=C/C=O
InChI Identifier
InChI=1S/C7H10O/c1-2-3-4-5-6-7-8/h3-7H,2H2,1H3/b4-3-,6-5+
InChI KeySATICYYAWWYRAM-DNVGVPOPSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentMedium-chain aldehydes
Alternative Parents
Substituents
  • Medium-chain aldehyde
  • Enal
  • Alpha,beta-unsaturated aldehyde
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.96 g/LALOGPS
logP2.13ALOGPS
logP1.73ChemAxon
logS-2.1ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity36.96 m³·mol⁻¹ChemAxon
Polarizability12.75 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+127.23831661259
DarkChem[M-H]-122.63331661259
DeepCCS[M+H]+129.51930932474
DeepCCS[M-H]-127.43530932474
DeepCCS[M-2H]-163.49530932474
DeepCCS[M+Na]+138.22530932474
AllCCS[M+H]+126.032859911
AllCCS[M+H-H2O]+121.632859911
AllCCS[M+NH4]+130.232859911
AllCCS[M+Na]+131.332859911
AllCCS[M-H]-128.732859911
AllCCS[M+Na-2H]-131.832859911
AllCCS[M+HCOO]-135.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(E,Z)-2,4-HeptadienalCC\C=C/C=C/C=O1448.9Standard polar33892256
(E,Z)-2,4-HeptadienalCC\C=C/C=C/C=O955.5Standard non polar33892256
(E,Z)-2,4-HeptadienalCC\C=C/C=C/C=O995.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (E,Z)-2,4-Heptadienal GC-MS (Non-derivatized) - 70eV, Positivesplash10-01q9-9100000000-eb4cec0af338e903fc1a2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (E,Z)-2,4-Heptadienal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (E,Z)-2,4-Heptadienal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E,Z)-2,4-Heptadienal 10V, Positive-QTOFsplash10-03di-4900000000-d1a27f31573ce40d69922017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E,Z)-2,4-Heptadienal 20V, Positive-QTOFsplash10-03dl-9400000000-eaf8a25f88b0b56846892017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E,Z)-2,4-Heptadienal 40V, Positive-QTOFsplash10-0k9l-9000000000-2d0be3d4faddff4597992017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E,Z)-2,4-Heptadienal 10V, Negative-QTOFsplash10-0a4i-1900000000-0e23cdfef64a8cf7762d2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E,Z)-2,4-Heptadienal 20V, Negative-QTOFsplash10-0a59-9700000000-f2222edc4bd393d9c0a22017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E,Z)-2,4-Heptadienal 40V, Negative-QTOFsplash10-0006-9000000000-9c9f825cc30b795f4d5c2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E,Z)-2,4-Heptadienal 10V, Negative-QTOFsplash10-0a4i-5900000000-3dab2ca0ccf373dc544a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E,Z)-2,4-Heptadienal 20V, Negative-QTOFsplash10-0006-9100000000-e2fcd396ac075f9f7bc52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E,Z)-2,4-Heptadienal 40V, Negative-QTOFsplash10-014i-9000000000-4f071783d3a7fc923c1b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E,Z)-2,4-Heptadienal 10V, Positive-QTOFsplash10-07bf-9000000000-d247671af5c3eecb76fe2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E,Z)-2,4-Heptadienal 20V, Positive-QTOFsplash10-016u-9000000000-9049bad088e3ba602bf42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E,Z)-2,4-Heptadienal 40V, Positive-QTOFsplash10-0v00-9000000000-c1dd747e55f870cbdecb2021-09-22Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008347
KNApSAcK IDNot Available
Chemspider ID9962948
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11788274
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available