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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:31:16 UTC
Update Date2020-02-26 21:43:58 UTC
HMDB IDHMDB0029582
Secondary Accession Numbers
  • HMDB29582
Metabolite Identification
Common NameMethyl sorbate
DescriptionMethyl sorbate, also known as fema 3714, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Methyl sorbate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
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

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Biological role:

Industrial application:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point5 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.65 g/LALOGPS
logP1.89ALOGPS
logP1.83ChemAxon
logS-1.9ALOGPS
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
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-02t9-9600000000-644e86a7cf81a828f04eSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0401-8900000000-29d57d8fbbe1a767d341Spectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-004i-1900000000-eb1a9dd3ee8621c4933aSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014i-9100000000-6c402f3f828ad7813f02Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-02t9-9600000000-644e86a7cf81a828f04eSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0401-8900000000-29d57d8fbbe1a767d341Spectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-004i-1900000000-eb1a9dd3ee8621c4933aSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014i-9100000000-6c402f3f828ad7813f02Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-016r-9100000000-db21d9e5fa3e5ab98e97Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004j-9600000000-5743d3c0155f1c9b0ea9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ufr-9200000000-0a4af525ad1fe34c0026Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9000000000-6711e1dd39204ef88bc9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-5900000000-ec9a2cb10acf1084d611Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004l-9600000000-546dc27b7df4b506a06fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-4d6f80d79ef5b93b00a8Spectrum
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 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.