Hmdb loader
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:45:31 UTC
Update Date2021-10-13 06:57:31 UTC
HMDB IDHMDB0036599
Secondary Accession Numbers
  • HMDB36599
Metabolite Identification
Common NameEthyl 2Z,4E-decadienoic acid
DescriptionEthyl 2Z,4E-decadienoic acid, also known as ethyl trans-2,cis-4-decadienoate or ethyl decadienoate, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a significant number of articles have been published on Ethyl 2Z,4E-decadienoic acid.
Structure
Data?1563862895
Synonyms
ValueSource
Ethyl (2E,4Z)-decadienoateChEBI
Ethyl 2-trans-4-cis-decadienoateChEBI
Ethyl decadienoateChEBI
Ethyl trans-2,cis-4-decadienoateChEBI
Pear esterChEBI
WE(2:0/10:2(2E,4Z))ChEBI
(2E,4Z)-2,4-Decadienoic acid, ethyl esterKegg
Ethyl (2E,4Z)-decadienoic acidGenerator
Ethyl 2-trans-4-cis-decadienoic acidGenerator
Ethyl decadienoic acidGenerator
Ethyl trans-2,cis-4-decadienoic acidGenerator
(2E,4Z)-2,4-Decadienoate, ethyl esterGenerator
Ethyl 2Z,4E-decadienoateGenerator
Ethyl (2E,4E)-2,4-decadienoateHMDB
Ethyl (2E,4Z)-2,4-decadienoateHMDB
Ethyl (e)-2,(Z)-4-decadienoateHMDB
Ethyl (e,Z)-2,4-decadienoateHMDB
Ethyl (e,Z)-decadienoateHMDB
Ethyl 2,4 (e,Z)-decadienoateHMDB
Ethyl 2,4-decadienoateHMDB
Ethyl ester(2E,4Z)-2,4-decadienoic acidHMDB
Ethyl ester(e,Z)-2,4-decadienoic acidHMDB
Ethyl(e,Z)-decadienoateHMDB
Ethyl-deca-(2E,4Z)-dienoateHMDB
FEMA 3148HMDB
Ethyl 2E,4Z-decadienoic acidGenerator
Chemical FormulaC12H20O2
Average Molecular Weight196.286
Monoisotopic Molecular Weight196.146329884
IUPAC Nameethyl (2E,4Z)-deca-2,4-dienoate
Traditional Nameethyl (2E,4Z)-2,4-decadienoate
CAS Registry Number3025-30-7
SMILES
CCCCC\C=C/C=C/C(=O)OCC
InChI Identifier
InChI=1S/C12H20O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h8-11H,3-7H2,1-2H3/b9-8-,11-10+
InChI KeyOPCRGEVPIBLWAY-QNRZBPGKSA-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
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate 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
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point70.00 to 72.00 °C. @ 0.05 mm HgThe Good Scents Company Information System
Water Solubility8.59 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.454 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.012 g/LALOGPS
logP10(4.53) g/LALOGPS
logP10(3.96) g/LChemAxon
logS10(-4.2) g/LALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity61.21 m³·mol⁻¹ChemAxon
Polarizability23.26 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+153.86531661259
DarkChem[M-H]-150.44231661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl 2Z,4E-decadienoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0kdl-9600000000-65b6300b4d4ce59b60d82017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl 2Z,4E-decadienoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-004j-9300000000-1b9191f804913caf2c262014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2Z,4E-decadienoic acid 10V, Positive-QTOFsplash10-0002-1900000000-99bbe94cf97a0f385a5a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2Z,4E-decadienoic acid 20V, Positive-QTOFsplash10-0pba-5900000000-960781d8486c7fc4abb22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2Z,4E-decadienoic acid 40V, Positive-QTOFsplash10-0ktf-9100000000-3f5bcc15c2b06635766e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2Z,4E-decadienoic acid 10V, Negative-QTOFsplash10-0002-1900000000-5826a657d69ba42490da2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2Z,4E-decadienoic acid 20V, Negative-QTOFsplash10-0002-3900000000-03f25a33582b841f893b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2Z,4E-decadienoic acid 40V, Negative-QTOFsplash10-0002-9600000000-e886b02d4e90ca5187402016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2Z,4E-decadienoic acid 10V, Negative-QTOFsplash10-0002-0900000000-fd1655bb73fd18585f5b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2Z,4E-decadienoic acid 20V, Negative-QTOFsplash10-0002-2900000000-6b8badc38453a2808de32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2Z,4E-decadienoic acid 40V, Negative-QTOFsplash10-014i-9100000000-2621274fb96f95ace4142021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2Z,4E-decadienoic acid 10V, Positive-QTOFsplash10-00gj-9600000000-3d5c9d7625ebf012a0ad2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2Z,4E-decadienoic acid 20V, Positive-QTOFsplash10-067i-9200000000-eb461706d0c10f7b6dde2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2Z,4E-decadienoic acid 40V, Positive-QTOFsplash10-069r-9000000000-3b5f7f7ee1c99fbb802e2021-09-22Wishart LabView Spectrum
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 IDFDB015513
KNApSAcK IDC00001309
Chemspider ID4444602
KEGG Compound IDC08486
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkEthyl_decadienoate
METLIN IDNot Available
PubChem Compound5281162
PDB IDNot Available
ChEBI ID4896
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1029341
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.