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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:36:59 UTC
Update Date2021-10-13 06:08:19 UTC
HMDB IDHMDB0030469
Secondary Accession Numbers
  • HMDB30469
Metabolite Identification
Common NameMethyl tetradecanoate
DescriptionMethyl tetradecanoate, also known as myristate methyl ester or metholeneat 2495, belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group. Based on a literature review a significant number of articles have been published on Methyl tetradecanoate.
Structure
Data?1563861990
Synonyms
ValueSource
Metholeneat 2495ChEBI
Methyl myristateChEBI
Methyl N-tetradecanoateChEBI
Myristic acid methyl esterChEBI
Myristic acid, methyl esterChEBI
Tetradecanoic acid, methyl esterChEBI
Uniphat a50ChEBI
Methyl myristic acidGenerator
Methyl N-tetradecanoic acidGenerator
Myristate methyl esterGenerator
Myristate, methyl esterGenerator
Tetradecanoate, methyl esterGenerator
Methyl tetradecanoic acidGenerator
Methyl myristylateHMDB
Myristic acid, methyl ester (8ci)HMDB
C14-MESMeSH
Tetradecanoic acid methyl esterMeSH
Tetradecanoic acid methyl ester sodium saltMeSH
Chemical FormulaC15H30O2
Average Molecular Weight242.3975
Monoisotopic Molecular Weight242.224580204
IUPAC Namemethyl tetradecanoate
Traditional Namemethyl myristate
CAS Registry Number124-10-7
SMILES
CCCCCCCCCCCCCC(=O)OC
InChI Identifier
InChI=1S/C15H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17-2/h3-14H2,1-2H3
InChI KeyZAZKJZBWRNNLDS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid methyl esters
Alternative Parents
Substituents
  • Fatty acid methyl ester
  • Methyl ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point18.5 °CNot Available
Boiling Point323.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.087 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP6.41Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00026 g/LALOGPS
logP10(6.38) g/LALOGPS
logP10(5.51) g/LChemAxon
logS10(-6) g/LALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity72.65 m³·mol⁻¹ChemAxon
Polarizability32.14 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]+163.56331661259
DarkChem[M-H]-162.44631661259
DeepCCS[M+H]+156.42330932474
DeepCCS[M-H]-152.41330932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Methyl tetradecanoateCCCCCCCCCCCCCC(=O)OC2003.4Standard polar33892256
Methyl tetradecanoateCCCCCCCCCCCCCC(=O)OC1706.7Standard non polar33892256
Methyl tetradecanoateCCCCCCCCCCCCCC(=O)OC1754.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Methyl tetradecanoate GC-MS (Non-derivatized)splash10-000i-9400000000-95707d1182507d9b4e912014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl tetradecanoate EI-B (Non-derivatized)splash10-00du-9100000000-573216c9953d23ac19522017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl tetradecanoate CI-B (Non-derivatized)splash10-0006-0090000000-28e5af8831e76511ab3d2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl tetradecanoate EI-B (Non-derivatized)splash10-00du-9000000000-50be8bc91afbbafe82222017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl tetradecanoate EI-B (Non-derivatized)splash10-00du-9000000000-5a629735a82f6a4f1e6e2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl tetradecanoate GC-MS (Non-derivatized)splash10-000i-9400000000-95707d1182507d9b4e912017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl tetradecanoate GC-EI-TOF (Non-derivatized)splash10-000i-9400000000-c44cc311aa043e945cbb2017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl tetradecanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0bt9-5910000000-42d2f396d093669008c52016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl tetradecanoate 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 - Methyl tetradecanoate 10V, Positive-QTOFsplash10-01ox-0190000000-b14a958e415f5278ac6b2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl tetradecanoate 20V, Positive-QTOFsplash10-0296-6950000000-011437c7ff9baa5dd0232016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl tetradecanoate 40V, Positive-QTOFsplash10-052f-9300000000-e42404215091a937d3bb2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl tetradecanoate 10V, Negative-QTOFsplash10-0006-0090000000-f784926a5a2fd44e3c872016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl tetradecanoate 20V, Negative-QTOFsplash10-052f-1090000000-ac6d44b11fdabd2176e72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl tetradecanoate 40V, Negative-QTOFsplash10-052f-9320000000-166deb2cd0201187b8382016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl tetradecanoate 10V, Negative-QTOFsplash10-0a4l-0090000000-031c438a1a20401b2ca42021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl tetradecanoate 20V, Negative-QTOFsplash10-052f-1090000000-5cb83219d6ab9c24fecc2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl tetradecanoate 40V, Negative-QTOFsplash10-0adl-9320000000-1430a094d9a858f90e842021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl tetradecanoate 10V, Positive-QTOFsplash10-0006-8590000000-2542399383db39a4c6042021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl tetradecanoate 20V, Positive-QTOFsplash10-0aor-9100000000-7650dcf3c42628720e392021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl tetradecanoate 40V, Positive-QTOFsplash10-0a4l-9000000000-20067eae5c7028cf15e52021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB002338
KNApSAcK IDC00051572
Chemspider ID29024
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound31284
PDB IDNot Available
ChEBI ID89199
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1032781
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.