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Showing metabocard for Ethyl dodecanoate (HMDB0033788)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2012-09-11 18:33:02 UTC
Update Date2019-07-23 06:14:20 UTC
HMDB IDHMDB0033788
Secondary Accession Numbers
  • HMDB33788
Metabolite Identification
Common NameEthyl dodecanoate
DescriptionEthyl dodecanoate, also known as ethyl laurinate or laate ethyl ester, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Ethyl dodecanoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Data?1563862460
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Dodecanoic acid ethyl esterChEBI
Ethyl laurinateChEBI
Lauric acid ethyl esterChEBI
Dodecanoate ethyl esterGenerator
Ethyl laurinic acidGenerator
Laate ethyl esterGenerator
Laic acid ethyl esterGenerator
Ethyl dodecanoic acidGenerator
Dodecanoic acid, ethyl esterHMDB
Dodecanoic acid,ethyl esterHMDB
Ethyl dodecylateHMDB
Ethyl ester dodecanoic acidHMDB
Ethyl laurateHMDB
Ethyl N-dodecanoateHMDB
Ethyl N-dodecanoteHMDB
EthyllaurateHMDB
FEMA 2441HMDB
Lauric acid, ethyl esterHMDB
Lauric acid, ethyl ester (8ci)HMDB
Chemical FormulaC14H28O2
Average Molecular Weight228.3709
Monoisotopic Molecular Weight228.20893014
IUPAC Nameethyl dodecanoate
Traditional Nameethyl laurate
CAS Registry Number106-33-2
SMILES
CCCCCCCCCCCC(=O)OCC
InChI Identifier
InChI=1S/C14H28O2/c1-3-5-6-7-8-9-10-11-12-13-14(15)16-4-2/h3-13H2,1-2H3
InChI KeyMMXKVMNBHPAILY-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
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-10 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP5.71Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00079 g/LALOGPS
logP5.95ALOGPS
logP4.98ChemAxon
logS-5.5ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity68.2 m³·mol⁻¹ChemAxon
Polarizability29.97 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000l-9100000000-3c72f0ffdafbe522391eSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-9200000000-9c0b8381b214359f116bSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-9300000000-53980699cddfb543d2dbSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000l-9100000000-3c72f0ffdafbe522391eSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-9200000000-9c0b8381b214359f116bSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-9300000000-53980699cddfb543d2dbSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9700000000-e60d5951cdca399e94e1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-1590000000-2d567432d2ca43be4a59Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0564-6920000000-54c134bdee53b5229698Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9200000000-36fccd37359860945ed9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0059-2790000000-523de103778fd01c8bb1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-003s-5930000000-43a5c8836eb357352a42Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052e-9400000000-704561cf45a59278197eSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedNewborn (0-30 days old)Both
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Intestinal infections		 details
Associated Disorders and Diseases
Disease References
Enteritis
  1. Probert CS, Jones PR, Ratcliffe NM: A novel method for rapidly diagnosing the causes of diarrhoea. Gut. 2004 Jan;53(1):58-61. [PubMed:14684577 ]
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB011947
KNApSAcK IDC00035615
Chemspider ID7512
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7800
PDB IDNot Available
ChEBI ID87427
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
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.