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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:00:22 UTC
Update Date2023-02-21 17:28:18 UTC
HMDB IDHMDB0040463
Secondary Accession Numbers
  • HMDB40463
Metabolite Identification
Common NameEthyl sorbate
DescriptionEthyl sorbate, also known as ethyl sorbic acid, 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 sorbate.
Structure
Data?1677000498
Synonyms
ValueSource
Ethyl sorbic acidGenerator
(e,e)-Ethyl 2,4-hexadienoateHMDB
2,4-Hexadienoic acid, ethyl esterHMDB
2,4-Hexadienoic acid, ethyl ester (9ci)HMDB
2,4-Hexadienoic acid, ethyl ester, (e,e)- (9ci)HMDB
2,4-Hexadienoic acid, ethyl ester, (e,e)-)HMDB
Ethyl (2E,4E)-2,4-hexadienoateHMDB
Ethyl (e,e)-2,4-hexadienoateHMDB
Ethyl 2,4-hexadienoateHMDB
Ethyl ester(2E,4E)-2,4-hexadienoic acidHMDB
Ethyl ester(e,e)-2,4-hexadienoic acidHMDB
Ethyl hexa-2,4-dienoateHMDB
Ethyl trans,trans-2,4-hexadienoateHMDB
FEMA 2459HMDB
Sorbic acid, ethyl esterHMDB
Chemical FormulaC8H12O2
Average Molecular Weight140.1797
Monoisotopic Molecular Weight140.083729628
IUPAC Nameethyl (2E,4E)-hexa-2,4-dienoate
Traditional Nameethyl (2E,4E)-hexa-2,4-dienoate
CAS Registry Number5941-48-0
SMILES
CCOC(=O)\C=C\C=C\C
InChI Identifier
InChI=1S/C8H12O2/c1-3-5-6-7-8(9)10-4-2/h3,5-7H,4H2,1-2H3/b5-3+,7-6+
InChI KeyOZZYKXXGCOLLLO-TWTPFVCWSA-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 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 Solubility1.19 g/LALOGPS
logP2.6ALOGPS
logP2.18ChemAxon
logS-2.1ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity42.8 m³·mol⁻¹ChemAxon
Polarizability15.82 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+133.20731661259
DarkChem[M-H]-130.56831661259
DeepCCS[M+H]+131.44330932474
DeepCCS[M-H]-128.01930932474
DeepCCS[M-2H]-165.35630932474
DeepCCS[M+Na]+140.62230932474
AllCCS[M+H]+132.632859911
AllCCS[M+H-H2O]+128.432859911
AllCCS[M+NH4]+136.532859911
AllCCS[M+Na]+137.632859911
AllCCS[M-H]-132.432859911
AllCCS[M+Na-2H]-134.732859911
AllCCS[M+HCOO]-137.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Ethyl sorbateCCOC(=O)\C=C\C=C\C1586.6Standard polar33892256
Ethyl sorbateCCOC(=O)\C=C\C=C\C1077.1Standard non polar33892256
Ethyl sorbateCCOC(=O)\C=C\C=C\C1123.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Ethyl sorbate EI-B (Non-derivatized)splash10-014j-9000000000-9a19a8aabe4950080f4a2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Ethyl sorbate EI-B (Non-derivatized)splash10-014j-9000000000-9a19a8aabe4950080f4a2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl sorbate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9100000000-ee1a8a6daab466b41db92016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl sorbate 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 sorbate 10V, Positive-QTOFsplash10-0006-6900000000-9a087ad79ea84a7ca0742016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl sorbate 20V, Positive-QTOFsplash10-0udj-9100000000-e491f4d2f1546dbbc9a42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl sorbate 40V, Positive-QTOFsplash10-0udi-9000000000-72087bc48c20dc3e43322016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl sorbate 10V, Negative-QTOFsplash10-000l-7900000000-9104739390d08892867e2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl sorbate 20V, Negative-QTOFsplash10-000f-9300000000-7db38241db74f188ed5b2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl sorbate 40V, Negative-QTOFsplash10-0007-9000000000-504c54fea35a93bda94d2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl sorbate 10V, Positive-QTOFsplash10-00kb-9000000000-8bd45fd7bc4f818a9c2c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl sorbate 20V, Positive-QTOFsplash10-014i-9000000000-67fca42b4120dcfcc30e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl sorbate 40V, Positive-QTOFsplash10-014i-9000000000-6787a9af275d4a3f3fe82021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl sorbate 10V, Negative-QTOFsplash10-0007-9200000000-7d50a5d62c50b1f2dd802021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl sorbate 20V, Negative-QTOFsplash10-004l-9000000000-90effecf43034f9e67782021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl sorbate 40V, Negative-QTOFsplash10-03di-9000000000-9bf0158e5997b58585b32021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX 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 IDFDB020216
KNApSAcK IDC00053048
Chemspider ID1267058
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound1550470
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. (). 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.