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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:24:45 UTC
Update Date2023-02-21 17:27:15 UTC
HMDB IDHMDB0039874
Secondary Accession Numbers
  • HMDB39874
Metabolite Identification
Common NameFurfuryl isovalerate
DescriptionFurfuryl isovalerate 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 Furfuryl isovalerate.
Structure
Data?1677000435
Synonyms
ValueSource
Furfuryl isovaleric acidGenerator
2-Furanylmethyl 3-methylbutanoateHMDB
2-Furanylmethyl isovalerateHMDB
3-Methylbutyric acid, 2-furanylmethyl esterHMDB
Butanoic acid, 3-methyl-, 2-furanmethyl esterHMDB
Butanoic acid, 3-methyl-, 2-furanylmethyl esterHMDB
FEMA 3283HMDB
Furfuryl 3-methylbutanoateHMDB
Isovaleric acid, furfuryl esterHMDB
Chemical FormulaC10H14O3
Average Molecular Weight182.2164
Monoisotopic Molecular Weight182.094294314
IUPAC Namefuran-2-ylmethyl 3-methylbutanoate
Traditional Namefuran-2-ylmethyl 3-methylbutanoate
CAS Registry Number13678-60-9
SMILES
CC(C)CC(=O)OCC1=CC=CO1
InChI Identifier
InChI=1S/C10H14O3/c1-8(2)6-10(11)13-7-9-4-3-5-12-9/h3-5,8H,6-7H2,1-2H3
InChI KeyFKGUIBCHHSHJNQ-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
  • Heteroaromatic compound
  • Furan
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
Process
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point97.00 to 98.00 °C. @ 11.00 mm HgThe Good Scents Company Information System
Water Solubility197.6 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.475 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.42 g/LALOGPS
logP2.6ALOGPS
logP2.14ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area39.44 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity48.19 m³·mol⁻¹ChemAxon
Polarizability19.64 ųChemAxon
Number of Rings1ChemAxon
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]+141.88531661259
DarkChem[M-H]-139.20131661259
DeepCCS[M+H]+146.01330932474
DeepCCS[M-H]-143.63230932474
DeepCCS[M-2H]-179.75130932474
DeepCCS[M+Na]+154.96730932474
AllCCS[M+H]+139.632859911
AllCCS[M+H-H2O]+135.632859911
AllCCS[M+NH4]+143.432859911
AllCCS[M+Na]+144.532859911
AllCCS[M-H]-142.232859911
AllCCS[M+Na-2H]-143.232859911
AllCCS[M+HCOO]-144.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Furfuryl isovalerateCC(C)CC(=O)OCC1=CC=CO11687.1Standard polar33892256
Furfuryl isovalerateCC(C)CC(=O)OCC1=CC=CO11233.5Standard non polar33892256
Furfuryl isovalerateCC(C)CC(=O)OCC1=CC=CO11243.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Furfuryl isovalerate EI-B (Non-derivatized)splash10-001i-9000000000-53a8460f17b1f9b4430b2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Furfuryl isovalerate EI-B (Non-derivatized)splash10-001i-9000000000-53a8460f17b1f9b4430b2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Furfuryl isovalerate GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9000000000-cd449e090f4a0e879e322017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Furfuryl isovalerate 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 - Furfuryl isovalerate 10V, Positive-QTOFsplash10-001i-5900000000-29b955d513c0bea747102016-06-20Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furfuryl isovalerate 20V, Positive-QTOFsplash10-0006-9100000000-eedcfbd2c08dd5ffc0b42016-06-20Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furfuryl isovalerate 40V, Positive-QTOFsplash10-052f-9000000000-d552fed89a0c5e62ec6a2016-06-20Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furfuryl isovalerate 10V, Negative-QTOFsplash10-001i-7900000000-25218e0e865f0918974c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furfuryl isovalerate 20V, Negative-QTOFsplash10-001i-9300000000-07a0917219b9ed21775b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furfuryl isovalerate 40V, Negative-QTOFsplash10-015c-9000000000-f57a58fd5aef87aca1502016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furfuryl isovalerate 10V, Negative-QTOFsplash10-001j-9500000000-c40d9dcc0cfffb0828b92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furfuryl isovalerate 20V, Negative-QTOFsplash10-015a-9000000000-a97ec1d299422d80316c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furfuryl isovalerate 40V, Negative-QTOFsplash10-014i-9000000000-e301d9ad6b9fd66f0a122021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furfuryl isovalerate 10V, Positive-QTOFsplash10-0006-9000000000-ccb90d883a002cc5b26d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furfuryl isovalerate 20V, Positive-QTOFsplash10-001m-9000000000-ab7f862f822f4fd10d7f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furfuryl isovalerate 40V, Positive-QTOFsplash10-001j-9000000000-022f46cf7ef5654a60b12021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)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 IDFDB019533
KNApSAcK IDNot Available
Chemspider ID55563
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61658
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1024341
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.