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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:51 UTC
Update Date2022-03-07 02:53:21 UTC
HMDB IDHMDB0032446
Secondary Accession Numbers
  • HMDB32446
Metabolite Identification
Common Nametrans, trans-3,5-Octadien-2-one
Descriptiontrans, trans-3,5-Octadien-2-one 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. trans, trans-3,5-Octadien-2-one is a fruity, grassy, and green tasting compound. trans, trans-3,5-Octadien-2-one has been detected, but not quantified in, several different foods, such as blackberries (Rubus), corns (Zea mays), taco, tortilla, and tortilla chip. This could make trans, trans-3,5-octadien-2-one a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on trans, trans-3,5-Octadien-2-one.
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
Physiological effect
Disposition
ProcessNot Available
RoleNot Available
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 Solubility0.77 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+133.04730932474
DeepCCS[M-H]-130.04530932474
DeepCCS[M-2H]-166.96330932474
DeepCCS[M+Na]+141.88130932474
AllCCS[M+H]+129.132859911
AllCCS[M+H-H2O]+124.732859911
AllCCS[M+NH4]+133.232859911
AllCCS[M+Na]+134.432859911
AllCCS[M-H]-131.432859911
AllCCS[M+Na-2H]-134.032859911
AllCCS[M+HCOO]-137.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
trans, trans-3,5-Octadien-2-oneCC\C=C\C=C\C(C)=O1550.2Standard polar33892256
trans, trans-3,5-Octadien-2-oneCC\C=C\C=C\C(C)=O1049.5Standard non polar33892256
trans, trans-3,5-Octadien-2-oneCC\C=C\C=C\C(C)=O1091.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
trans, trans-3,5-Octadien-2-one,1TMS,isomer #1C=C(/C=C/C=C/CC)O[Si](C)(C)C1252.9Semi standard non polar33892256
trans, trans-3,5-Octadien-2-one,1TMS,isomer #1C=C(/C=C/C=C/CC)O[Si](C)(C)C1208.9Standard non polar33892256
trans, trans-3,5-Octadien-2-one,1TBDMS,isomer #1C=C(/C=C/C=C/CC)O[Si](C)(C)C(C)(C)C1483.4Semi standard non polar33892256
trans, trans-3,5-Octadien-2-one,1TBDMS,isomer #1C=C(/C=C/C=C/CC)O[Si](C)(C)C(C)(C)C1407.6Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - trans, trans-3,5-Octadien-2-one GC-MS (Non-derivatized) - 70eV, Positivesplash10-0536-9200000000-221988a008e54a9d9b8f2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - trans, trans-3,5-Octadien-2-one 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 - trans, trans-3,5-Octadien-2-one 10V, Positive-QTOFsplash10-056r-2900000000-f5ad537c95e275cb54782016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans, trans-3,5-Octadien-2-one 20V, Positive-QTOFsplash10-0ar0-8900000000-337cfbe0cf87ff8f6f382016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans, trans-3,5-Octadien-2-one 40V, Positive-QTOFsplash10-1003-9000000000-6d8e022b6c4961b7df2c2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans, trans-3,5-Octadien-2-one 10V, Negative-QTOFsplash10-00di-1900000000-857bb73c363c5cde52392016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans, trans-3,5-Octadien-2-one 20V, Negative-QTOFsplash10-00di-5900000000-9199db3c78cada57df142016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans, trans-3,5-Octadien-2-one 40V, Negative-QTOFsplash10-0a4i-9300000000-64dc3f0a6cc6fb3395412016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans, trans-3,5-Octadien-2-one 10V, Positive-QTOFsplash10-00o0-9100000000-007763585dc2c8493b9b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans, trans-3,5-Octadien-2-one 20V, Positive-QTOFsplash10-0v00-9000000000-abb2e331bae7f61b99282021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans, trans-3,5-Octadien-2-one 40V, Positive-QTOFsplash10-0fr6-9000000000-4569c4050a3f6cc34a392021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans, trans-3,5-Octadien-2-one 10V, Negative-QTOFsplash10-00di-0900000000-00801aeda489de5196522021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans, trans-3,5-Octadien-2-one 20V, Negative-QTOFsplash10-0a4i-4900000000-0c2d07318c3d6d5211e62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans, trans-3,5-Octadien-2-one 40V, Negative-QTOFsplash10-07vi-9000000000-98cadffd393663e8826c2021-09-24Wishart LabView 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 IDC00052668
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
Good Scents 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.. .