Hmdb loader
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-05-18 15:59:03 UTC
Update Date2021-10-13 05:41:16 UTC
HMDB IDHMDB0013809
Secondary Accession Numbers
  • HMDB13809
Metabolite Identification
Common Name(E)-2-octenal
Description(E)-2-octenal, also known as 2-octen-1-al or (2E)-oct-2-enal, 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 (E)-2-octenal is a green tasting compound (E)-2-octenal is found, on average, in the highest concentration within black walnuts (Juglans nigra) (E)-2-octenal has also been detected, but not quantified in, burdocks (Arctium lappa). This could make (e)-2-octenal a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (E)-2-octenal.
Structure
Data?1582753145
Synonyms
ValueSource
2-Octen-1-alChEBI
2-OctenalChEBI
Oct-2-en-1-alChEBI
(2E)-Oct-2-enalHMDB
(e)-2-Octen-1-alHMDB
(e)-Oct-2-enalHMDB
2-(e)-OctenalHMDB
2-trans-OctenalHMDB
Oct-(e)-2-enalHMDB
Oct-2(e)-enalHMDB
Octene-1-oxideHMDB
trans-2-Octen-1-alHMDB
trans-2-OctenalHMDB
trans-Oct-2-enalHMDB
trans-Octen-2-alHMDB
2-Octenal, (e)-isomerHMDB
2-Octenal, (Z)-isomerHMDB
Chemical FormulaC8H14O
Average Molecular Weight126.1962
Monoisotopic Molecular Weight126.10446507
IUPAC Nameoct-2-enal
Traditional Name2-octenal
CAS Registry Number2548-87-0
SMILES
[H]C(=O)C([H])=C([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
InChI Identifier
InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3
InChI KeyLVBXEMGDVWVTGY-UHFFFAOYSA-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

Biological location

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point84.00 to 86.00 °C. @ 19.00 mm HgThe Good Scents Company Information System
Water Solubility612.7 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.809 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.36 g/LALOGPS
logP10(2.92) g/LALOGPS
logP10(2.54) g/LChemAxon
logS10(-2.6) g/LALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity40.44 m³·mol⁻¹ChemAxon
Polarizability15.65 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+129.90131661259
DarkChem[M-H]-126.17931661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (E)-2-octenal GC-MS (Non-derivatized) - 70eV, Positivesplash10-004l-9000000000-e3aee66f8b30ba754b492017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (E)-2-octenal 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)-2-octenal 10V, Positive-QTOFsplash10-004i-2900000000-90369d80f90b494830952015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-octenal 20V, Positive-QTOFsplash10-056r-9700000000-cff7c8fbd5b50e5e32472015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-octenal 40V, Positive-QTOFsplash10-052f-9000000000-2683c96c0442812272d62015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-octenal 10V, Negative-QTOFsplash10-004i-0900000000-103526bc6f30f2b245fd2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-octenal 20V, Negative-QTOFsplash10-004i-2900000000-e18bb5ca1350b17b698f2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-octenal 40V, Negative-QTOFsplash10-0006-9100000000-0faef9b6735e39b917e62015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-octenal 10V, Positive-QTOFsplash10-0a59-9000000000-3396fa5220de0e2939d02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-octenal 20V, Positive-QTOFsplash10-0a4l-9000000000-2635f56b442a7f92f08d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-octenal 40V, Positive-QTOFsplash10-052f-9000000000-d9f88be14d74c695b3862021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-octenal 10V, Negative-QTOFsplash10-004i-0900000000-b08da4d2091aa16d3bd82021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-octenal 20V, Negative-QTOFsplash10-0005-9100000000-bca2dcaa4070e3100f202021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-octenal 40V, Negative-QTOFsplash10-0gb9-9000000000-bf01fbc2316de3c79c962021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen Locations
  • Feces
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedNewborn (0-30 days old)Both
Normal
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal
    • Zhang, S., Liu, L...
details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Clostridium difficile infection
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative Colitis
details
Associated Disorders and Diseases
Disease References
Ulcerative colitis
  1. Garner CE, Smith S, de Lacy Costello B, White P, Spencer R, Probert CS, Ratcliffe NM: Volatile organic compounds from feces and their potential for diagnosis of gastrointestinal disease. FASEB J. 2007 Jun;21(8):1675-88. Epub 2007 Feb 21. [PubMed:17314143 ]
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB004121
KNApSAcK IDC00029316
Chemspider ID16014
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16900
PDB IDNot Available
ChEBI ID61725
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1452211
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Chikazawa M, Otaki N, Shibata T, Miyashita H, Kawai Y, Maruyama S, Toyokuni S, Kitaura Y, Matsuda T, Uchida K: Multispecificity of immunoglobulin M antibodies raised against advanced glycation end products: involvement of electronegative potential of antigens. J Biol Chem. 2013 May 10;288(19):13204-14. doi: 10.1074/jbc.M113.452177. Epub 2013 Mar 29. [PubMed:23543734 ]