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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:32:24 UTC
Update Date2022-03-07 02:56:48 UTC
HMDB IDHMDB0040926
Secondary Accession Numbers
  • HMDB40926
Metabolite Identification
Common Name2-Butyl-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]furan
Description2-Butyl-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]furan belongs to the class of organic compounds known as furanoid fatty acids. These are fatty acids containing a 5-alkylfuran-2-alkanoic acid. Based on a literature review a small amount of articles have been published on 2-Butyl-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]furan.
Structure
Data?1563863604
Synonyms
ValueSource
4-[2-(5-Butyl-2-furanyl)ethyl]-2-methoxyphenol, 9ciHMDB
Chemical FormulaC17H22O3
Average Molecular Weight274.3548
Monoisotopic Molecular Weight274.15689457
IUPAC Name4-[2-(5-butylfuran-2-yl)ethyl]-2-methoxyphenol
Traditional Name4-[2-(5-butylfuran-2-yl)ethyl]-2-methoxyphenol
CAS Registry Number143114-90-3
SMILES
CCCCC1=CC=C(CCC2=CC(OC)=C(O)C=C2)O1
InChI Identifier
InChI=1S/C17H22O3/c1-3-4-5-14-9-10-15(20-14)8-6-13-7-11-16(18)17(12-13)19-2/h7,9-12,18H,3-6,8H2,1-2H3
InChI KeyVFYKGOGEJRZWKU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as furanoid fatty acids. These are fatty acids containing a 5-alkylfuran-2-alkanoic acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentFuranoid fatty acids
Alternative Parents
Substituents
  • Furanoid fatty acid
  • Methoxyphenol
  • Anisole
  • Phenoxy compound
  • Phenol ether
  • Methoxybenzene
  • Phenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Hydroxy fatty acid
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Benzenoid
  • Furan
  • Heteroaromatic compound
  • Organoheterocyclic compound
  • Ether
  • Oxacycle
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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 Solubility0.36 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.014 g/LALOGPS
logP5.01ALOGPS
logP4.56ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)10.24ChemAxon
pKa (Strongest Basic)-2.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area42.6 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity80.26 m³·mol⁻¹ChemAxon
Polarizability32.29 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+165.68231661259
DarkChem[M-H]-169.19431661259
DeepCCS[M+H]+170.8730932474
DeepCCS[M-H]-168.49830932474
DeepCCS[M-2H]-201.64430932474
DeepCCS[M+Na]+177.45230932474
AllCCS[M+H]+168.732859911
AllCCS[M+H-H2O]+165.032859911
AllCCS[M+NH4]+172.232859911
AllCCS[M+Na]+173.232859911
AllCCS[M-H]-172.332859911
AllCCS[M+Na-2H]-172.632859911
AllCCS[M+HCOO]-173.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Butyl-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]furanCCCCC1=CC=C(CCC2=CC(OC)=C(O)C=C2)O13391.1Standard polar33892256
2-Butyl-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]furanCCCCC1=CC=C(CCC2=CC(OC)=C(O)C=C2)O12108.3Standard non polar33892256
2-Butyl-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]furanCCCCC1=CC=C(CCC2=CC(OC)=C(O)C=C2)O12118.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Butyl-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]furan,1TMS,isomer #1CCCCC1=CC=C(CCC2=CC=C(O[Si](C)(C)C)C(OC)=C2)O12248.9Semi standard non polar33892256
2-Butyl-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]furan,1TBDMS,isomer #1CCCCC1=CC=C(CCC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)O12492.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Butyl-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]furan GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-6950000000-5eef409ea5da092ef0172017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Butyl-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]furan GC-MS (1 TMS) - 70eV, Positivesplash10-00a9-9548000000-bfd88e080c6fe8ef59a02017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Butyl-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]furan 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 - 2-Butyl-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]furan 10V, Positive-QTOFsplash10-004i-0190000000-9526833e72c0f03e43142017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butyl-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]furan 20V, Positive-QTOFsplash10-002u-4960000000-a057fabd76539e16f8c22017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butyl-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]furan 40V, Positive-QTOFsplash10-000f-9500000000-612eb51921806c6391042017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butyl-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]furan 10V, Negative-QTOFsplash10-00di-0090000000-5c44485d37c7446b51ec2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butyl-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]furan 20V, Negative-QTOFsplash10-00di-0390000000-9d9c04bcb767c4211ce22017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butyl-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]furan 40V, Negative-QTOFsplash10-000l-7950000000-8adb5cc46db864bd2f112017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butyl-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]furan 10V, Negative-QTOFsplash10-00di-0090000000-fb0b264565339d5df58a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butyl-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]furan 20V, Negative-QTOFsplash10-0609-1950000000-d8ecc8f49e99e0054e6b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butyl-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]furan 40V, Negative-QTOFsplash10-0fkc-6910000000-cadaac72173a77e500692021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butyl-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]furan 10V, Positive-QTOFsplash10-004i-0590000000-5a6669bb31b6d064432b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butyl-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]furan 20V, Positive-QTOFsplash10-0a4r-2930000000-5f7af6b2c2565fe86c262021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butyl-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]furan 40V, Positive-QTOFsplash10-00yi-8900000000-132ae7ea3d9d2ada818a2021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • 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 IDFDB020767
KNApSAcK IDC00055011
Chemspider ID9175449
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11000257
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1887791
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.