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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2012-09-11 19:05:18 UTC
Update Date2022-03-07 02:54:03 UTC
HMDB IDHMDB0034283
Secondary Accession Numbers
  • HMDB34283
Metabolite Identification
Common NameTetradecanal
DescriptionTetradecanal, also known as CH3(CH2)12cho or myristic aldehyde, 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, tetradecanal is considered to be a fatty aldehyde. Based on a literature review a significant number of articles have been published on Tetradecanal.
Structure
Data?1563862539
Synonyms
ValueSource
1-TetradecanalChEBI
CH3(CH2)12CHOChEBI
Myristic aldehydeChEBI
MyristylaldehydeChEBI
N-C13H27CHOChEBI
N-TetradecanalChEBI
N-Tetradecyl aldehydeChEBI
Tetradecyl aldehydeChEBI
TetradecylaldehydeChEBI
1-Tetradecyl aldehydeHMDB
Aldehyde C-14HMDB
FEMA 2763HMDB
MyristaldehydeHMDB
TetradecanalMeSH
Chemical FormulaC14H28O
Average Molecular Weight212.3715
Monoisotopic Molecular Weight212.214015518
IUPAC Nametetradecanal
Traditional Nametetradecanal
CAS Registry Number124-25-4
SMILES
CCCCCCCCCCCCCC=O
InChI Identifier
InChI=1S/C14H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h14H,2-13H2,1H3
InChI KeyUHUFTBALEZWWIH-UHFFFAOYSA-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
  • Alpha-hydrogen 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
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point30 °CNot Available
Boiling Point166.00 °C. @ 24.00 mm HgThe Good Scents Company Information System
Water Solubility0.49 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP6.008 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00018 g/LALOGPS
logP6.25ALOGPS
logP5.21ChemAxon
logS-6.1ALOGPS
pKa (Strongest Acidic)15.56ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity66.96 m³·mol⁻¹ChemAxon
Polarizability29.12 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]+155.27631661259
DarkChem[M-H]-154.37431661259
DeepCCS[M+H]+159.35530932474
DeepCCS[M-H]-155.55130932474
DeepCCS[M-2H]-193.10330932474
DeepCCS[M+Na]+168.69830932474
AllCCS[M+H]+158.732859911
AllCCS[M+H-H2O]+155.332859911
AllCCS[M+NH4]+162.032859911
AllCCS[M+Na]+162.932859911
AllCCS[M-H]-160.432859911
AllCCS[M+Na-2H]-161.732859911
AllCCS[M+HCOO]-163.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
TetradecanalCCCCCCCCCCCCCC=O1919.1Standard polar33892256
TetradecanalCCCCCCCCCCCCCC=O1590.2Standard non polar33892256
TetradecanalCCCCCCCCCCCCCC=O1618.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Tetradecanal,1TMS,isomer #1CCCCCCCCCCCCC=CO[Si](C)(C)C1816.0Semi standard non polar33892256
Tetradecanal,1TMS,isomer #1CCCCCCCCCCCCC=CO[Si](C)(C)C1754.2Standard non polar33892256
Tetradecanal,1TBDMS,isomer #1CCCCCCCCCCCCC=CO[Si](C)(C)C(C)(C)C2039.2Semi standard non polar33892256
Tetradecanal,1TBDMS,isomer #1CCCCCCCCCCCCC=CO[Si](C)(C)C(C)(C)C1947.4Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Tetradecanal EI-B (Non-derivatized)splash10-01c4-9300000000-179d554bb2fae7fd5ffd2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Tetradecanal EI-B (Non-derivatized)splash10-0536-9000000000-e2a96717d418d30332972017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Tetradecanal EI-B (Non-derivatized)splash10-052f-9000000000-f8f83eee05782910ff112017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Tetradecanal EI-B (Non-derivatized)splash10-01c4-9300000000-179d554bb2fae7fd5ffd2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Tetradecanal EI-B (Non-derivatized)splash10-0536-9000000000-e2a96717d418d30332972018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Tetradecanal EI-B (Non-derivatized)splash10-052f-9000000000-f8f83eee05782910ff112018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tetradecanal GC-MS (Non-derivatized) - 70eV, Positivesplash10-004s-9800000000-0985342cbc2a722318302017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tetradecanal 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 - Tetradecanal 10V, Positive-QTOFsplash10-03di-1490000000-a9a7debf06879d9331a82016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetradecanal 20V, Positive-QTOFsplash10-03dj-9830000000-5ee994d9dbc6f6e5ad0e2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetradecanal 40V, Positive-QTOFsplash10-052f-9200000000-173d04c32be4e2d7fa732016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetradecanal 10V, Negative-QTOFsplash10-03di-0090000000-ddd813a50b29465ef9db2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetradecanal 20V, Negative-QTOFsplash10-03di-2290000000-fdc3e4f47d732d4f80812016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetradecanal 40V, Negative-QTOFsplash10-0006-9200000000-4af66d98265b834dfc752016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetradecanal 10V, Negative-QTOFsplash10-03di-0090000000-15232dd86e1e61afbfd22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetradecanal 20V, Negative-QTOFsplash10-03di-0090000000-aa9517e156220d890e6c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetradecanal 40V, Negative-QTOFsplash10-052f-9310000000-e85ee9658112b2e20c982021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetradecanal 10V, Positive-QTOFsplash10-0ce9-9110000000-33f3ec704321514c3b2f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetradecanal 20V, Positive-QTOFsplash10-0aor-9000000000-8da813c1ae86c6eb16c32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetradecanal 40V, Positive-QTOFsplash10-052f-9000000000-9e7364a9a97ebf02d6892021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected and Quantified0-13074.573 nmol/g wet fecesChildren (1-13 years old)Not Specified
Normal
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not Specified
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected and Quantified0-202726.511 nmol/g wet fecesChildren (1-13 years old)Not Specified
Treated celiac disease
details
Associated Disorders and Diseases
Disease References
Celiac disease
  1. Di Cagno R, De Angelis M, De Pasquale I, Ndagijimana M, Vernocchi P, Ricciuti P, Gagliardi F, Laghi L, Crecchio C, Guerzoni ME, Gobbetti M, Francavilla R: Duodenal and faecal microbiota of celiac children: molecular, phenotype and metabolome characterization. BMC Microbiol. 2011 Oct 4;11:219. doi: 10.1186/1471-2180-11-219. [PubMed:21970810 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB012621
KNApSAcK IDC00032308
Chemspider ID29031
KEGG Compound IDNot Available
BioCyc IDCPD-7886
BiGG IDNot Available
Wikipedia LinkMyristyl_aldehyde
METLIN IDNot Available
PubChem Compound31291
PDB IDNot Available
ChEBI ID84067
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1000161
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.