Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:05:15 UTC
Update Date2022-03-07 02:54:44 UTC
HMDB IDHMDB0036021
Secondary Accession Numbers
  • HMDB36021
Metabolite Identification
Common NameRhubafuran
DescriptionRhubafuran belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Rhubafuran is a grapefruit, green, and rhubarb tasting compound. Based on a literature review very few articles have been published on Rhubafuran.
Structure
Data?1563862809
Synonyms
ValueSource
2,4-Dimethyl-4-phenyltetrahydrofuranHMDB
tetrahydro-2,4-Dimethyl-4-phenyl-(2R,4R)-rel-furanHMDB
tetrahydro-2,4-Dimethyl-4-phenyl-(2R,4S)-rel-furanHMDB
tetrahydro-2,4-Dimethyl-4-phenyl-cis-furanHMDB
tetrahydro-2,4-Dimethyl-4-phenyl-furanHMDB
tetrahydro-2,4-Dimethyl-4-phenyl-trans-furanHMDB
Chemical FormulaC12H16O
Average Molecular Weight176.2548
Monoisotopic Molecular Weight176.120115134
IUPAC Name2,4-dimethyl-4-phenyloxolane
Traditional Name2,4-dimethyl-4-phenyloxolane
CAS Registry Number82461-14-1
SMILES
CC1CC(C)(CO1)C1=CC=CC=C1
InChI Identifier
InChI=1S/C12H16O/c1-10-8-12(2,9-13-10)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChI KeyGPMLJOOQCIHFET-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Tetrahydrofuran
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point248.00 to 249.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility65.97 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.773 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.02 g/LALOGPS
logP3.36ALOGPS
logP2.82ChemAxon
logS-3.9ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity53.94 m³·mol⁻¹ChemAxon
Polarizability20.73 ųChemAxon
Number of Rings2ChemAxon
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]+141.70831661259
DarkChem[M-H]-139.59431661259
DeepCCS[M+H]+141.79730932474
DeepCCS[M-H]-139.20230932474
DeepCCS[M-2H]-174.99230932474
DeepCCS[M+Na]+150.53130932474
AllCCS[M+H]+137.432859911
AllCCS[M+H-H2O]+132.832859911
AllCCS[M+NH4]+141.632859911
AllCCS[M+Na]+142.832859911
AllCCS[M-H]-144.232859911
AllCCS[M+Na-2H]-144.932859911
AllCCS[M+HCOO]-145.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
RhubafuranCC1CC(C)(CO1)C1=CC=CC=C11862.7Standard polar33892256
RhubafuranCC1CC(C)(CO1)C1=CC=CC=C11289.0Standard non polar33892256
RhubafuranCC1CC(C)(CO1)C1=CC=CC=C11332.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Rhubafuran GC-MS (Non-derivatized) - 70eV, Positivesplash10-0uxr-3900000000-0ec7fba714302f4b7d322017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Rhubafuran GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Rhubafuran 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 - Rhubafuran 10V, Positive-QTOFsplash10-004i-0900000000-00e226a44d33703b223f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rhubafuran 20V, Positive-QTOFsplash10-004i-1900000000-7c17d53a2b35f14c4cf92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rhubafuran 40V, Positive-QTOFsplash10-0ufr-5900000000-23f44fa393276ff62b132016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rhubafuran 10V, Negative-QTOFsplash10-004i-0900000000-d5ea5f05ac64b70152892016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rhubafuran 20V, Negative-QTOFsplash10-004i-1900000000-cb98433a831a5ab42a812016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rhubafuran 40V, Negative-QTOFsplash10-004i-6900000000-8ec1f18e6c954fcb5a542016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rhubafuran 10V, Negative-QTOFsplash10-004i-6900000000-03ddd5c55cde9da5b35f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rhubafuran 20V, Negative-QTOFsplash10-056r-3900000000-87f8cec07c1b773b957e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rhubafuran 40V, Negative-QTOFsplash10-004i-9200000000-eb448e1cb3a03ad46eb42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rhubafuran 10V, Positive-QTOFsplash10-00or-0900000000-facdb00197977b2acd7a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rhubafuran 20V, Positive-QTOFsplash10-016r-8900000000-819882f643fb1f430cf42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rhubafuran 40V, Positive-QTOFsplash10-014i-4900000000-0141768bd7fdbd9c99b62021-09-22Wishart 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 IDFDB014839
KNApSAcK IDNot Available
Chemspider ID101722
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound113514
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1043021
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .