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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:42:34 UTC
Update Date2021-10-13 06:15:16 UTC
HMDB IDHMDB0031359
Secondary Accession Numbers
  • HMDB31359
Metabolite Identification
Common Name2,4-Undecadienal
Description2,4-Undecadienal, also known as fema 3422, 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. 2,4-Undecadienal is found, on average, in the highest concentration within corianders (Coriandrum sativum). This could make 2,4-undecadienal a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,4-Undecadienal.
Structure
Data?1563862114
Synonyms
ValueSource
FEMA 3422HMDB
Undeca-2,4-dien-1-alHMDB
Chemical FormulaC11H18O
Average Molecular Weight166.26
Monoisotopic Molecular Weight166.135765198
IUPAC Name(2E,4E)-undeca-2,4-dienal
Traditional Name(2E,4E)-undeca-2,4-dienal
CAS Registry Number13162-46-4
SMILES
CCCCCC\C=C\C=C\C=O
InChI Identifier
InChI=1S/C11H18O/c1-2-3-4-5-6-7-8-9-10-11-12/h7-11H,2-6H2,1H3/b8-7+,10-9+
InChI KeyUVIUIIFPIWRILL-XBLVEGMJSA-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 DescriptorsNot Available
Ontology
Disposition

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point129.00 °C. @ 13.00 mm HgThe Good Scents Company Information System
Water Solubility34.73 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.929 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.01 g/LALOGPS
logP10(4.46) g/LALOGPS
logP10(3.51) g/LChemAxon
logS10(-4.2) g/LALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity55.36 m³·mol⁻¹ChemAxon
Polarizability21.55 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+143.12431661259
DarkChem[M-H]-142.93931661259
DeepCCS[M+H]+145.71930932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,4-UndecadienalCCCCCC\C=C\C=C\C=O1890.2Standard polar33892256
2,4-UndecadienalCCCCCC\C=C\C=C\C=O1366.1Standard non polar33892256
2,4-UndecadienalCCCCCC\C=C\C=C\C=O1417.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Undecadienal GC-MS (Non-derivatized) - 70eV, Positivesplash10-054p-9200000000-ae6288398b782208919b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Undecadienal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Undecadienal 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 - 2,4-Undecadienal 10V, Positive-QTOFsplash10-014i-1900000000-957d94693665b4f5b54d2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Undecadienal 20V, Positive-QTOFsplash10-014j-9800000000-232d15c88e88b3edf5f72016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Undecadienal 40V, Positive-QTOFsplash10-0k96-9000000000-4445414e93961ffc7b982016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Undecadienal 10V, Negative-QTOFsplash10-014i-0900000000-3be936b131a9a27bcd1f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Undecadienal 20V, Negative-QTOFsplash10-014i-1900000000-f2747e05639a9dac48a02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Undecadienal 40V, Negative-QTOFsplash10-0006-9500000000-18cf0a0bb9877c6526692016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Undecadienal 10V, Negative-QTOFsplash10-014i-0900000000-73f7763d9c2208ef0b112021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Undecadienal 20V, Negative-QTOFsplash10-014i-2900000000-55d16ca19f89dc6db9a02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Undecadienal 40V, Negative-QTOFsplash10-014l-9000000000-b03e6f389f71a73c11b22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Undecadienal 10V, Positive-QTOFsplash10-00pl-9100000000-cda2540287bcb9a176042021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Undecadienal 20V, Positive-QTOFsplash10-017i-9000000000-c406a54fa1377734472e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Undecadienal 40V, Positive-QTOFsplash10-017l-9000000000-ab48f3f0c9a8098a557e2021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB005180
KNApSAcK IDNot Available
Chemspider ID4519025
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5367531
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1582041
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .