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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:57:04 UTC
Update Date2022-03-07 02:54:00 UTC
HMDB IDHMDB0034156
Secondary Accession Numbers
  • HMDB34156
Metabolite Identification
Common NameEthyl stearate
DescriptionEthyl stearate, also known as fema 3490, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Ethyl stearate is a very hydrophobic molecule, practically insoluble in water, and relatively neutral.
Structure
Data?1563862520
Synonyms
ValueSource
Stearic acid ethyl esterChEBI
Stearate ethyl esterGenerator
Ethyl stearic acidGenerator
Ethyl octadecanoateMeSH
Octadecanoic acid ethyl esterMeSH
Ethyl octadecanoic acidGenerator, HMDB
Dicyclohexylammonium sulfateHMDB
Dicyclohexylammonium sulphateHMDB
Ethyl N-octadecanoateHMDB
Ethyl ocatadecanoateHMDB
Ethyl octadecanoate (ethyl stearate)HMDB
EthyloctadecanoateHMDB
FEMA 3490HMDB
Octadecanoic acid, ethyl esterHMDB
Stearic acid, ethyl esterHMDB
Chemical FormulaC20H40O2
Average Molecular Weight312.5304
Monoisotopic Molecular Weight312.302830524
IUPAC Nameethyl octadecanoate
Traditional Nameethyl stearate
CAS Registry Number111-61-5
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCC
InChI Identifier
InChI=1S/C20H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h3-19H2,1-2H3
InChI KeyMVLVMROFTAUDAG-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 Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point33.4 °CNot Available
Boiling Point213.00 to 215.00 °C. @ 15.00 mm HgThe Good Scents Company Information System
Water Solubility0.00037 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP8.937 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.9e-05 g/LALOGPS
logP8.73ALOGPS
logP7.65ChemAxon
logS-7ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity95.8 m³·mol⁻¹ChemAxon
Polarizability42.79 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]+183.11331661259
DarkChem[M-H]-183.32331661259
DeepCCS[M+H]+183.74230932474
DeepCCS[M-H]-180.1330932474
DeepCCS[M-2H]-216.36930932474
DeepCCS[M+Na]+192.55730932474
AllCCS[M+H]+192.332859911
AllCCS[M+H-H2O]+189.632859911
AllCCS[M+NH4]+194.832859911
AllCCS[M+Na]+195.532859911
AllCCS[M-H]-187.432859911
AllCCS[M+Na-2H]-189.132859911
AllCCS[M+HCOO]-191.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Ethyl stearateCCCCCCCCCCCCCCCCCC(=O)OCC2492.6Standard polar33892256
Ethyl stearateCCCCCCCCCCCCCCCCCC(=O)OCC2170.5Standard non polar33892256
Ethyl stearateCCCCCCCCCCCCCCCCCC(=O)OCC2209.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Ethyl stearate EI-B (Non-derivatized)splash10-000i-9200000000-f09671524f3cc6ba0ec72017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Ethyl stearate EI-B (Non-derivatized)splash10-000i-9200000000-f09671524f3cc6ba0ec72018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl stearate GC-MS (Non-derivatized) - 70eV, Positivesplash10-05n0-3890000000-93253edeea696341b3902016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl stearate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl stearate 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 stearate 10V, Positive-QTOFsplash10-03di-1079000000-f81731c4a530e8cafce52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl stearate 20V, Positive-QTOFsplash10-00kk-6591000000-5d5fae5657dff419d03b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl stearate 40V, Positive-QTOFsplash10-052o-8930000000-385e485a595bf1e134782016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl stearate 10V, Negative-QTOFsplash10-03xr-2079000000-f446954f14400802848e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl stearate 20V, Negative-QTOFsplash10-02ta-5093000000-0b854d6afe70dbb21e222016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl stearate 40V, Negative-QTOFsplash10-05mw-9050000000-630870dae4344d5d32252016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl stearate 10V, Positive-QTOFsplash10-03di-4089000000-a7577a4a78e66ee0b6152021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl stearate 20V, Positive-QTOFsplash10-07vj-9352000000-56a83d76f31ae7a514e62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl stearate 40V, Positive-QTOFsplash10-0a4l-9000000000-d654e139a3dd1587dcad2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl stearate 10V, Negative-QTOFsplash10-014i-0094000000-1d9f35c2843a5ce6abdc2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl stearate 20V, Negative-QTOFsplash10-014i-2091000000-92a987a50012b15951072021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl stearate 40V, Negative-QTOFsplash10-0006-9030000000-c75645b1671b5b95b1d22021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
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 IDFDB012441
KNApSAcK IDC00050458
Chemspider ID7830
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8122
PDB IDNot Available
ChEBI ID84936
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1022961
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.