Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:41:20 UTC
Update Date2023-02-21 17:19:55 UTC
HMDB IDHMDB0031156
Secondary Accession Numbers
  • HMDB31156
Metabolite Identification
Common NameEthyl (4Z)-4,7-octadienoate
DescriptionEthyl (4Z)-4,7-octadienoate 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 small amount of articles have been published on Ethyl (4Z)-4,7-octadienoate.
Structure
Data?1676999995
Synonyms
ValueSource
Ethyl (4Z)-4,7-octadienoic acidGenerator
4,7-Octadienoic acid, ethyl esterHMDB
Ethyl (Z)-4,7-octadienoateHMDB
Ethyl 4,7-octadienoateHMDB
Ethyl cis-4,7-octadienoateHMDB
Ethyl ester(Z)-4,7-octadienoic acidHMDB
Chemical FormulaC10H16O2
Average Molecular Weight168.2328
Monoisotopic Molecular Weight168.115029756
IUPAC Nameethyl (4E)-octa-4,7-dienoate
Traditional Nameethyl (4E)-octa-4,7-dienoate
CAS Registry Number69925-33-3
SMILES
CCOC(=O)CC\C=C\CC=C
InChI Identifier
InChI=1S/C10H16O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3,6-7H,1,4-5,8-9H2,2H3/b7-6+
InChI KeyLNOWXPKCCJROHI-VOTSOKGWSA-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 effect
Disposition
Process
Role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point88.00 °C. @ 20.00 mm HgThe Good Scents Company Information System
Water Solubility69.63 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.061 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.19 g/LALOGPS
logP3.06ALOGPS
logP2.54ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity50.95 m³·mol⁻¹ChemAxon
Polarizability19.81 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+139.9131661259
DarkChem[M-H]-139.18731661259
DeepCCS[M+H]+139.91530932474
DeepCCS[M-H]-136.74330932474
DeepCCS[M-2H]-173.63830932474
DeepCCS[M+Na]+148.93130932474
AllCCS[M+H]+141.232859911
AllCCS[M+H-H2O]+137.232859911
AllCCS[M+NH4]+144.932859911
AllCCS[M+Na]+145.932859911
AllCCS[M-H]-141.232859911
AllCCS[M+Na-2H]-142.832859911
AllCCS[M+HCOO]-144.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Ethyl (4Z)-4,7-octadienoateCCOC(=O)CC\C=C\CC=C1571.6Standard polar33892256
Ethyl (4Z)-4,7-octadienoateCCOC(=O)CC\C=C\CC=C1126.2Standard non polar33892256
Ethyl (4Z)-4,7-octadienoateCCOC(=O)CC\C=C\CC=C1193.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl (4Z)-4,7-octadienoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-004j-9100000000-3912382070eb4a0f943c2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl (4Z)-4,7-octadienoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl (4Z)-4,7-octadienoate 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 (4Z)-4,7-octadienoate 10V, Positive-QTOFsplash10-014i-1900000000-688b9a3d5ddffa081a312017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl (4Z)-4,7-octadienoate 20V, Positive-QTOFsplash10-00rt-9600000000-73084371189fa24ec33b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl (4Z)-4,7-octadienoate 40V, Positive-QTOFsplash10-0ug3-9000000000-f516c24709ac2ee9f4522017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl (4Z)-4,7-octadienoate 10V, Negative-QTOFsplash10-01b9-1900000000-50e39d2e04133bc65b4d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl (4Z)-4,7-octadienoate 20V, Negative-QTOFsplash10-00xs-4900000000-c1c3d4e53d0810e6f2892017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl (4Z)-4,7-octadienoate 40V, Negative-QTOFsplash10-0007-9100000000-9366b77aada3301f3e902017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl (4Z)-4,7-octadienoate 10V, Negative-QTOFsplash10-014i-2900000000-faaf5493ddeb216d8b692021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl (4Z)-4,7-octadienoate 20V, Negative-QTOFsplash10-0uk9-3900000000-e8c3ef4fef0a93b14e6d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl (4Z)-4,7-octadienoate 40V, Negative-QTOFsplash10-014j-9200000000-feda4f2e9f23cbc31ff12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl (4Z)-4,7-octadienoate 10V, Positive-QTOFsplash10-00lu-9100000000-fa33f2ac2e38612572542021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl (4Z)-4,7-octadienoate 20V, Positive-QTOFsplash10-014i-9000000000-101f13010fc37abf25862021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl (4Z)-4,7-octadienoate 40V, Positive-QTOFsplash10-014i-9000000000-1bf980d9e8ed627885632021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX 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 IDFDB003170
KNApSAcK IDNot Available
Chemspider ID4509629
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5352798
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1037421
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.