Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:16 UTC
Update Date2023-02-21 17:22:16 UTC
HMDB IDHMDB0032525
Secondary Accession Numbers
  • HMDB32525
Metabolite Identification
Common NameTetradec-2-enal
DescriptionTetradec-2-enal belongs to the class of organic compounds known as fatty aldehydes. These are long chain aldehydes with a chain of at least 12 carbon atoms. Thus, tetradec-2-enal is considered to be a fatty aldehyde. Based on a literature review a small amount of articles have been published on Tetradec-2-enal.
Structure
Data?1677000136
Synonyms
ValueSource
(e)-2-TetradecenalHMDB
2-TetradecenalHMDB
2-Tetradecenal, eHMDB
trans-2-Tetradecen-1-alHMDB
Chemical FormulaC14H26O
Average Molecular Weight210.3556
Monoisotopic Molecular Weight210.198365454
IUPAC Name(2E)-tetradec-2-enal
Traditional Name(2E)-tetradec-2-enal
CAS Registry Number64461-99-0
SMILES
CCCCCCCCCCC\C=C\C=O
InChI Identifier
InChI=1S/C14H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h12-14H,2-11H2,1H3/b13-12+
InChI KeyWHOZNOZYMBRCBL-OUKQBFOZSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty aldehydes. These are long chain aldehydes with a chain of at least 12 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty aldehydes
Direct ParentFatty aldehydes
Alternative Parents
Substituents
  • Fatty aldehyde
  • Enal
  • Alpha,beta-unsaturated aldehyde
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Disposition
Process
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point299.00 to 300.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.76 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP5.866 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00023 g/LALOGPS
logP6.3ALOGPS
logP5.21ChemAxon
logS-6ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity68.05 m³·mol⁻¹ChemAxon
Polarizability28.27 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+156.77531661259
DarkChem[M-H]-155.14131661259
DeepCCS[M+H]+159.78330932474
DeepCCS[M-H]-155.81230932474
DeepCCS[M-2H]-193.61330932474
DeepCCS[M+Na]+169.13730932474
AllCCS[M+H]+156.832859911
AllCCS[M+H-H2O]+153.332859911
AllCCS[M+NH4]+160.132859911
AllCCS[M+Na]+161.132859911
AllCCS[M-H]-160.132859911
AllCCS[M+Na-2H]-161.432859911
AllCCS[M+HCOO]-163.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Tetradec-2-enalCCCCCCCCCCC\C=C\C=O2036.1Standard polar33892256
Tetradec-2-enalCCCCCCCCCCC\C=C\C=O1642.4Standard non polar33892256
Tetradec-2-enalCCCCCCCCCCC\C=C\C=O1670.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Tetradec-2-enal GC-MS (Non-derivatized) - 70eV, Positivesplash10-02ta-9500000000-bc697d97ea4a2ae031292017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tetradec-2-enal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tetradec-2-enal 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 - Tetradec-2-enal 10V, Positive-QTOFsplash10-03di-1590000000-535a29222f50571e39e52016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetradec-2-enal 20V, Positive-QTOFsplash10-03dl-8930000000-ced707d379870938cfc32016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetradec-2-enal 40V, Positive-QTOFsplash10-052f-9200000000-6cacb46fa74ca04b16932016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetradec-2-enal 10V, Negative-QTOFsplash10-0a4i-0090000000-477cccab9cdebcdef4ec2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetradec-2-enal 20V, Negative-QTOFsplash10-0a4i-1390000000-83a8f7fe59d75e7b1c9a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetradec-2-enal 40V, Negative-QTOFsplash10-0006-9600000000-a9f87804761aaf12ffd82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetradec-2-enal 10V, Positive-QTOFsplash10-053s-9200000000-51bd401056f2f1f3c8c92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetradec-2-enal 20V, Positive-QTOFsplash10-0apj-9000000000-d6ef065811672427f59e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetradec-2-enal 40V, Positive-QTOFsplash10-05nf-9000000000-48f8ec1eca4f0af0ff872021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetradec-2-enal 10V, Negative-QTOFsplash10-0a4i-0090000000-466b5bb219db2828e6262021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetradec-2-enal 20V, Negative-QTOFsplash10-0a4i-0290000000-b08e16243fb8ccf681242021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetradec-2-enal 40V, Negative-QTOFsplash10-06di-9500000000-58567c4b58b852f2d12c2021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • 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 IDFDB010376
KNApSAcK IDNot Available
Chemspider ID4446487
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5283366
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1052011
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). EAFUS: Everything Added to Food in the United States.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.