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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:29 UTC
Update Date2021-10-13 06:23:28 UTC
HMDB IDHMDB0032378
Secondary Accession Numbers
  • HMDB32378
Metabolite Identification
Common NameMethionyl butyrate
DescriptionMethionyl butyrate 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 Methionyl butyrate.
Structure
Data?1563862255
Synonyms
ValueSource
Methionyl butyric acidGenerator
3-(methylthio)Propyl butyrateHMDB
3-(Methylsulfanyl)propyl butanoic acidGenerator
3-(Methylsulphanyl)propyl butanoateGenerator
3-(Methylsulphanyl)propyl butanoic acidGenerator
Chemical FormulaC8H16O2S
Average Molecular Weight176.276
Monoisotopic Molecular Weight176.087100446
IUPAC Name3-(methylsulfanyl)propyl butanoate
Traditional Name3-(methylsulfanyl)propyl butanoate
CAS Registry Number16630-60-7
SMILES
CCCC(=O)OCCCSC
InChI Identifier
InChI=1S/C8H16O2S/c1-3-5-8(9)10-6-4-7-11-2/h3-7H2,1-2H3
InChI KeyHSCZLQOPSGMKTK-UHFFFAOYSA-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
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point232.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility488.3 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.271 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.34 g/LALOGPS
logP10(2.56) g/LALOGPS
logP10(2.08) g/LChemAxon
logS10(-2.7) g/LALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity48.48 m³·mol⁻¹ChemAxon
Polarizability20.53 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]+139.13731661259
DarkChem[M-H]-136.70231661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Methionyl butyrate GC-MS (Non-derivatized) - 70eV, Positivesplash10-022l-9000000000-53958b9b277704c369fd2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methionyl butyrate 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 - Methionyl butyrate 10V, Positive-QTOFsplash10-004i-6900000000-164bcfd9593d5981eac22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methionyl butyrate 20V, Positive-QTOFsplash10-009l-9100000000-c8ade4310d0b78ad80602016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methionyl butyrate 40V, Positive-QTOFsplash10-0006-9000000000-3ca250171ed04af247cb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methionyl butyrate 10V, Negative-QTOFsplash10-00os-9500000000-ca715fa990370068c9932016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methionyl butyrate 20V, Negative-QTOFsplash10-0002-9100000000-d8e2e1a93c4705b365592016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methionyl butyrate 40V, Negative-QTOFsplash10-0002-9000000000-23747b2f094422cc31142016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methionyl butyrate 10V, Positive-QTOFsplash10-000i-9100000000-2667c149bc217f09b0a22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methionyl butyrate 20V, Positive-QTOFsplash10-03kl-9000000000-c40cae84b8eeb3a102472021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methionyl butyrate 40V, Positive-QTOFsplash10-01ox-9000000000-01570c7c0de8ae176d2b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methionyl butyrate 10V, Negative-QTOFsplash10-0fba-2900000000-a9bbfb52fe41c6c128972021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methionyl butyrate 20V, Negative-QTOFsplash10-000b-9000000000-b5f30f4769da2bd3b2122021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methionyl butyrate 40V, Negative-QTOFsplash10-014j-9000000000-2732a357f3c7565629142021-09-22Wishart 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 IDFDB009797
KNApSAcK IDNot Available
Chemspider ID77129
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85520
PDB IDNot Available
ChEBI ID37902
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1471011
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. (). EAFUS: Everything Added to Food in the United States.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.