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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-03-07 21:34:07 UTC
Update Date2022-03-07 03:17:37 UTC
HMDB IDHMDB0059870
Secondary Accession Numbers
  • HMDB59870
Metabolite Identification
Common NameEthyl pentadecanoate
DescriptionEthyl pentadecanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Ethyl pentadecanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563865985
Synonyms
ValueSource
Ethyl pentadecanoic acidGenerator
Chemical FormulaC17H34O2
Average Molecular Weight270.4507
Monoisotopic Molecular Weight270.255880332
IUPAC Nameethyl pentadecanoate
Traditional Nameethyl pentadecanoate
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCC(=O)OCC
InChI Identifier
InChI=1S/C17H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-4-2/h3-16H2,1-2H3
InChI KeyPTEYJUIKYIKULL-UHFFFAOYSA-N
Chemical Taxonomy
Description 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
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Process
Role
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 Solubility9.6e-05 g/LALOGPS
logP7.24ALOGPS
logP6.31ChemAxon
logS-6.4ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity82 m³·mol⁻¹ChemAxon
Polarizability36.35 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+172.60931661259
DarkChem[M-H]-171.24631661259
DeepCCS[M+H]+171.92230932474
DeepCCS[M-H]-168.10830932474
DeepCCS[M-2H]-205.32230932474
DeepCCS[M+Na]+181.02630932474
AllCCS[M+H]+177.632859911
AllCCS[M+H-H2O]+174.632859911
AllCCS[M+NH4]+180.432859911
AllCCS[M+Na]+181.232859911
AllCCS[M-H]-176.332859911
AllCCS[M+Na-2H]-177.632859911
AllCCS[M+HCOO]-179.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Ethyl pentadecanoateCCCCCCCCCCCCCCC(=O)OCC2159.9Standard polar33892256
Ethyl pentadecanoateCCCCCCCCCCCCCCC(=O)OCC1876.9Standard non polar33892256
Ethyl pentadecanoateCCCCCCCCCCCCCCC(=O)OCC1909.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl pentadecanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-00mn-5930000000-61df306ff90596616fbd2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl pentadecanoate 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 - Ethyl pentadecanoate 10V, Positive-QTOFsplash10-00di-0190000000-d6eef36dc016aaeb30702016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl pentadecanoate 20V, Positive-QTOFsplash10-0092-8980000000-17ac777d275a65ac13292016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl pentadecanoate 40V, Positive-QTOFsplash10-052f-9500000000-2a2279c3a6de94c6471f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl pentadecanoate 10V, Negative-QTOFsplash10-01b9-1090000000-5c9ba72f4dffa3a325952016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl pentadecanoate 20V, Negative-QTOFsplash10-00xs-4190000000-45b236b22e29617f0b2a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl pentadecanoate 40V, Negative-QTOFsplash10-0005-9220000000-2b5f6363f93823aab2fc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl pentadecanoate 10V, Positive-QTOFsplash10-00di-3190000000-206c5fd2f533bc21bbeb2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl pentadecanoate 20V, Positive-QTOFsplash10-0ab9-9310000000-ef01d18b7d198ed86b922021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl pentadecanoate 40V, Positive-QTOFsplash10-0a4l-9000000000-f7dce45e09b0e33d37b22021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl pentadecanoate 10V, Negative-QTOFsplash10-00di-0090000000-57829d632253dc359d732021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl pentadecanoate 20V, Negative-QTOFsplash10-00di-1090000000-07ab748ab4745f6ec14d2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl pentadecanoate 40V, Negative-QTOFsplash10-0006-9220000000-c6a68443c650aa8903f02021-10-11Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
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 IDFDB005197
KNApSAcK IDNot Available
Chemspider ID35512
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound38762
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. 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. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.