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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:31:16 UTC
Update Date2021-10-13 06:01:32 UTC
HMDB IDHMDB0029582
Secondary Accession Numbers
  • HMDB29582
Metabolite Identification
Common NameMethyl sorbate
DescriptionMethyl sorbate 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 Methyl sorbate.
Structure
Data?1582753438
Synonyms
ValueSource
Methyl sorbic acidGenerator
(e,e)-2,4-Hexadienoic acid methyl esterHMDB
(e,e)-Methyl 2,4-hexadienoateHMDB
(e,e)-Methyl sorbateHMDB
2,4-Hexadienoic acid, methyl esterHMDB
2,4-Hexadienoic acid, methyl ester (9ci)HMDB
2-trans,4-trans-Methyl sorbateHMDB
2-trans-4-trans-Methyl sorbateHMDB
FEMA 3714HMDB
Methyl (2E,4E)-2,4-hexadienoateHMDB
Methyl (2E,4E)-hexadienoateHMDB
Methyl (e,e)-2,4-hexadienoateHMDB
Methyl (e,e)-hexa-2,4-dienoateHMDB
Methyl (e,e)-sorbateHMDB
Methyl 2,4-hexadienoateHMDB
Methyl ester(2E,4E)-2,4-hexadienoic acidHMDB
Methyl ester(e,e)-2,4-hexadienoic acidHMDB
Methyl ester(e,e)-sorbic acidHMDB
Methyl hexa-2,4-dienoateHMDB
Methyl trans,trans-sorbateHMDB
Sorbic acid, methyl esterHMDB
Chemical FormulaC7H10O2
Average Molecular Weight126.1531
Monoisotopic Molecular Weight126.068079564
IUPAC Namemethyl (2E,4E)-hexa-2,4-dienoate
Traditional Namemethyl (2E,4E)-hexa-2,4-dienoate
CAS Registry Number689-89-4
SMILES
COC(=O)\C=C\C=C\C
InChI Identifier
InChI=1S/C7H10O2/c1-3-4-5-6-7(8)9-2/h3-6H,1-2H3/b4-3+,6-5+
InChI KeyKWKVAGQCDSHWFK-VNKDHWASSA-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
  • Methyl 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
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point5 °CNot Available
Boiling Point180.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility2236 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.861 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.65 g/LALOGPS
logP10(1.89) g/LALOGPS
logP10(1.83) g/LChemAxon
logS10(-1.9) g/LALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity38.05 m³·mol⁻¹ChemAxon
Polarizability14.08 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+131.74431661259
DarkChem[M-H]-127.03131661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Methyl sorbate EI-B (Non-derivatized)splash10-02t9-9600000000-644e86a7cf81a828f04e2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl sorbate EI-B (Non-derivatized)splash10-0401-8900000000-29d57d8fbbe1a767d3412017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl sorbate CI-B (Non-derivatized)splash10-004i-1900000000-eb1a9dd3ee8621c4933a2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl sorbate EI-B (Non-derivatized)splash10-014i-9100000000-6c402f3f828ad7813f022017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl sorbate EI-B (Non-derivatized)splash10-02t9-9600000000-644e86a7cf81a828f04e2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl sorbate EI-B (Non-derivatized)splash10-0401-8900000000-29d57d8fbbe1a767d3412018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl sorbate CI-B (Non-derivatized)splash10-004i-1900000000-eb1a9dd3ee8621c4933a2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl sorbate EI-B (Non-derivatized)splash10-014i-9100000000-6c402f3f828ad7813f022018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl sorbate GC-MS (Non-derivatized) - 70eV, Positivesplash10-016r-9100000000-db21d9e5fa3e5ab98e972017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl 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 - Methyl sorbate 10V, Positive-QTOFsplash10-004j-9600000000-5743d3c0155f1c9b0ea92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl sorbate 20V, Positive-QTOFsplash10-0ufr-9200000000-0a4af525ad1fe34c00262016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl sorbate 40V, Positive-QTOFsplash10-0udi-9000000000-6711e1dd39204ef88bc92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl sorbate 10V, Negative-QTOFsplash10-004i-5900000000-ec9a2cb10acf1084d6112016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl sorbate 20V, Negative-QTOFsplash10-004l-9600000000-546dc27b7df4b506a06f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl sorbate 40V, Negative-QTOFsplash10-0006-9000000000-4d6f80d79ef5b93b00a82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl sorbate 10V, Negative-QTOFsplash10-0006-9000000000-08485aaf085c13d5129a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl sorbate 20V, Negative-QTOFsplash10-004l-9000000000-7643075051c69ab194072021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl sorbate 40V, Negative-QTOFsplash10-03xr-9000000000-e9908d8a358867139b552021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl sorbate 10V, Positive-QTOFsplash10-014i-9000000000-860e38eee22406024c2c2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl sorbate 20V, Positive-QTOFsplash10-014i-9000000000-73af235443806c415e3b2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl sorbate 40V, Positive-QTOFsplash10-014i-9000000000-b8281b4aa57903036d9f2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • 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 IDFDB000739
KNApSAcK IDNot Available
Chemspider ID4481192
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5323650
PDB IDNot Available
ChEBI ID515741
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1037591
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.