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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:51 UTC
Update Date2019-07-23 06:11:04 UTC
HMDB IDHMDB0032446
Secondary Accession Numbers
  • HMDB32446
Metabolite Identification
Common Nametrans, trans-3,5-Octadien-2-one
Descriptiontrans, trans-3,5-Octadien-2-one, also known as (e)-3,(e)-5-octadien-2-one or 3,5-octadien-2-one (e,e), belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'. Thus, trans, trans-3,5-octadien-2-one is considered to be an oxygenated hydrocarbon lipid molecule. trans, trans-3,5-Octadien-2-one is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. trans, trans-3,5-Octadien-2-one is a fruity, grassy, and green tasting compound. Outside of the human body, trans, trans-3,5-Octadien-2-one has been detected, but not quantified in, a few different foods, such as corns, evergreen blackberries, and tortilla chips. This could make trans, trans-3,5-octadien-2-one a potential biomarker for the consumption of these foods.
Structure
Data?1563862264
Synonyms
ValueSource
(e)-3,(e)-5-Octadien-2-oneHMDB
(e,e)-3,5-Octadien-2-oneHMDB
(e,e)-Octa-3,5-dien-2-oneHMDB
3,5-(e,e)-Octadien-2-oneHMDB
3,5-Octadien-2-one (e,e)HMDB
Octa-3(e),5(e)-dien-2-oneHMDB
trans,trans-3,5-Octadien-2-oneHMDB
trans-3,trans-5-Octadien-2-oneHMDB
Chemical FormulaC8H12O
Average Molecular Weight124.1803
Monoisotopic Molecular Weight124.088815006
IUPAC Name(3E,5E)-octa-3,5-dien-2-one
Traditional Name(3E,5E)-octa-3,5-dien-2-one
CAS Registry Number30086-02-3
SMILES
CC\C=C\C=C\C(C)=O
InChI Identifier
InChI=1S/C8H12O/c1-3-4-5-6-7-8(2)9/h4-7H,3H2,1-2H3/b5-4+,7-6+
InChI KeyLWRKMRFJEUFXIB-YTXTXJHMSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentEnones
Alternative Parents
Substituents
  • Enone
  • Acryloyl-group
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Source:

Biological location:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.77 g/LALOGPS
logP1.9ALOGPS
logP2.22ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)19.73ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity41.44 m³·mol⁻¹ChemAxon
Polarizability15.23 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra

GC-MS

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0536-9200000000-221988a008e54a9d9b8f2017-09-01View Spectrum
MSMass Spectrum (Electron Ionization)splash10-0536-9200000000-221988a008e54a9d9b8f2021-09-05View Spectrum

LC-MS/MS

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-056r-2900000000-f5ad537c95e275cb54782016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ar0-8900000000-337cfbe0cf87ff8f6f382016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-1003-9000000000-6d8e022b6c4961b7df2c2016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-1900000000-857bb73c363c5cde52392016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-5900000000-9199db3c78cada57df142016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9300000000-64dc3f0a6cc6fb3395412016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00o0-9100000000-007763585dc2c8493b9b2021-09-08View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0v00-9000000000-abb2e331bae7f61b99282021-09-08View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fr6-9000000000-4569c4050a3f6cc34a392021-09-08View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-00801aeda489de5196522021-09-08View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-4900000000-0c2d07318c3d6d5211e62021-09-08View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-07vi-9000000000-98cadffd393663e8826c2021-09-08View Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB009955
KNApSAcK IDNot Available
Chemspider ID4509692
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5352876
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .