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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:32:47 UTC
Update Date2019-07-23 06:04:56 UTC
HMDB IDHMDB0029811
Secondary Accession Numbers
  • HMDB29811
Metabolite Identification
Common NameEthyl hexadecanoate
DescriptionEthyl hexadecanoate is found in alcoholic beverages. Ethyl hexadecanoate is present in various fruits, e.g. apricot, sour cherry, grapefruit, bilberry, guava fruit, melon, pineapple, Chinese quince, ceriman (Monstera deliciosa) etc. Also present in crispbread, clary sage, blackcurrant buds, wines, rice bran, plum brandy, fruit brandy, Bourbon vanilla, beans and salted/pickled plum
Structure
Data?1563861896
Synonyms
ValueSource
Ethyl cetylateChEBI
Palmitic acid ethyl esterChEBI
WE(2:0/16:0)ChEBI
Ethyl cetylic acidGenerator
Ethyl hexadecanoic acidGenerator
Palmitate ethyl esterGenerator
Ethyl hexadecanoate (ethyl palmitate)HMDB
Ethyl N-hexadecanoateHMDB
Ethyl palmitateHMDB
EthylpalmitateHMDB
FEMA 2451HMDB
Hexadecanoic acid, ethyl esterHMDB
HEXADECANOIC ACID,ethyl ester MFC18 H36 O2HMDB
Palmitic acid, ethyl esterHMDB
Palmitic acid, ethyl ester (8ci)HMDB
Chemical FormulaC18H36O2
Average Molecular Weight284.4772
Monoisotopic Molecular Weight284.271530396
IUPAC Nameethyl hexadecanoate
Traditional Nameethyl palmitate
CAS Registry Number628-97-7
SMILES
CCCCCCCCCCCCCCCC(=O)OCC
InChI Identifier
InChI=1S/C18H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-4-2/h3-17H2,1-2H3
InChI KeyXIRNKXNNONJFQO-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point24 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility5.6e-05 g/LALOGPS
logP7.78ALOGPS
logP6.76ChemAxon
logS-6.7ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity86.6 m³·mol⁻¹ChemAxon
Polarizability38.48 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-9200000000-620335ecb09ad3c053f6JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-9200000000-620335ecb09ad3c053f6JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-06s9-5960000000-3181c6fd6435886a28eaJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0190000000-f87c9aa17439038812c4JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000j-8790000000-7ca53fdf004c6a8ab238JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9810000000-39f0ffe4abac10b9892eJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001r-1090000000-cce2e3f22b944faecb62JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0019-3090000000-7de379cb735459430019JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4v-9040000000-b5e1971498e1acfc5559JSpectraViewer | MoNA
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not Quantified Newborn (0-30 days old)Both
Normal
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB001022
KNApSAcK IDNot Available
Chemspider ID11860
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12366
PDB IDNot Available
ChEBI ID84932
Food Biomarker OntologyNot Available
VMH IDNot Available
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.