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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:53:11 UTC
Update Date2023-02-21 17:22:58 UTC
HMDB IDHMDB0033002
Secondary Accession Numbers
  • HMDB33002
Metabolite Identification
Common Name5-Methyl-2-furancarboxaldehyde
Description5-Methyl-2-furancarboxaldehyde, also known as 5-methyl-2-furfural or 2-formyl-5-methylfuran, belongs to the class of organic compounds known as aryl-aldehydes. Aryl-aldehydes are compounds containing an aldehyde group directly attached to an aromatic ring. 5-Methyl-2-furancarboxaldehyde is an almond, burnt sugar, and caramel tasting compound. 5-methyl-2-furancarboxaldehyde has been detected, but not quantified, in several different foods, such as green bell peppers, red bell peppers, pepper (c. frutescens), orange bell peppers, and pepper (c. annuum). This could make 5-methyl-2-furancarboxaldehyde a potential biomarker for the consumption of these foods.
Structure
Data?1677000178
Synonyms
ValueSource
5-Methyl-2-furfuralKegg
2-Formyl-5-methylfuranHMDB
2-Methyl-5-formylfuranHMDB
5-Methyl furfuralHMDB
5-Methyl-2-furanaldehydeHMDB
5-Methyl-2-furancarbaldehydeHMDB
5-Methyl-2-furancarboxyaldehydeHMDB
5-Methyl-2-furfuraldehydeHMDB
5-Methyl-furfuralHMDB
5-Methylfuran-2-alHMDB
5-Methylfuran-2-carbaldehydeHMDB
5-MethylfurfuralHMDB
5-MethylfurfuraldehydeHMDB
alpha-MethylfurfuralHMDB
FEMA 2702HMDB
Methyl-5-furfuralHMDB
MethylfurfuralMeSH
5-Methyl-2-furaldehydeMeSH
Chemical FormulaC6H6O2
Average Molecular Weight110.1106
Monoisotopic Molecular Weight110.036779436
IUPAC Name5-methylfuran-2-carbaldehyde
Traditional Name5-methylfurfural
CAS Registry Number620-02-0
SMILES
CC1=CC=C(O1)C=O
InChI Identifier
InChI=1S/C6H6O2/c1-5-2-3-6(4-7)8-5/h2-4H,1H3
InChI KeyOUDFNZMQXZILJD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aryl-aldehydes. Aryl-aldehydes are compounds containing an aldehyde group directly attached to an aromatic ring.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAryl-aldehydes
Alternative Parents
Substituents
  • Aryl-aldehyde
  • Heteroaromatic compound
  • Furan
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point89.00 to 90.00 °C. @ 26.00 mm HgThe Good Scents Company Information System
Water Solubility29110 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.67Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility14.9 g/LALOGPS
logP0.69ALOGPS
logP0.95ChemAxon
logS-0.87ALOGPS
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.21 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity30.18 m³·mol⁻¹ChemAxon
Polarizability11.1 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+122.10631661259
DarkChem[M-H]-118.56131661259
DeepCCS[M+H]+124.39530932474
DeepCCS[M-H]-121.96730932474
DeepCCS[M-2H]-158.43130932474
DeepCCS[M+Na]+133.08830932474
AllCCS[M+H]+120.632859911
AllCCS[M+H-H2O]+115.632859911
AllCCS[M+NH4]+125.332859911
AllCCS[M+Na]+126.632859911
AllCCS[M-H]-118.832859911
AllCCS[M+Na-2H]-121.232859911
AllCCS[M+HCOO]-123.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5-Methyl-2-furancarboxaldehydeCC1=CC=C(O1)C=O1616.7Standard polar33892256
5-Methyl-2-furancarboxaldehydeCC1=CC=C(O1)C=O919.0Standard non polar33892256
5-Methyl-2-furancarboxaldehydeCC1=CC=C(O1)C=O959.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 5-Methyl-2-furancarboxaldehyde CI-B (Non-derivatized)splash10-03di-0900000000-a5a13e591b36b86e11b62017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 5-Methyl-2-furancarboxaldehyde EI-B (Non-derivatized)splash10-0nmi-8900000000-5ccf71472dd6f90fd6282017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 5-Methyl-2-furancarboxaldehyde EI-B (Non-derivatized)splash10-0ik9-9500000000-a4ea6639be196a5f2f382017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 5-Methyl-2-furancarboxaldehyde EI-B (Non-derivatized)splash10-114i-9700000000-9e971b7e848b7697026f2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 5-Methyl-2-furancarboxaldehyde CI-B (Non-derivatized)splash10-03di-0900000000-a5a13e591b36b86e11b62018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 5-Methyl-2-furancarboxaldehyde EI-B (Non-derivatized)splash10-0nmi-8900000000-5ccf71472dd6f90fd6282018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 5-Methyl-2-furancarboxaldehyde EI-B (Non-derivatized)splash10-0ik9-9500000000-a4ea6639be196a5f2f382018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 5-Methyl-2-furancarboxaldehyde EI-B (Non-derivatized)splash10-114i-9700000000-9e971b7e848b7697026f2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Methyl-2-furancarboxaldehyde GC-MS (Non-derivatized) - 70eV, Positivesplash10-03e9-9400000000-5c85af2fdb6928c0e6672016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Methyl-2-furancarboxaldehyde GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Methyl-2-furancarboxaldehyde GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0nmi-8900000000-ebe250fc2bb6f6b2db632015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methyl-2-furancarboxaldehyde 10V, Positive-QTOFsplash10-03di-0900000000-c63b19ba1fb01c3f73c72016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methyl-2-furancarboxaldehyde 20V, Positive-QTOFsplash10-03di-5900000000-e191ecce20ba1f4b3c422016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methyl-2-furancarboxaldehyde 40V, Positive-QTOFsplash10-0udi-9000000000-c8cb53cf4ecdff6209472016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methyl-2-furancarboxaldehyde 10V, Negative-QTOFsplash10-0a4i-0900000000-8e0efc57ee7fbf5bb4bb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methyl-2-furancarboxaldehyde 20V, Negative-QTOFsplash10-0a4i-4900000000-776db841f073bbf3d98f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methyl-2-furancarboxaldehyde 40V, Negative-QTOFsplash10-014j-9000000000-ee3f66e726955f16f50d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methyl-2-furancarboxaldehyde 10V, Positive-QTOFsplash10-0ik9-9500000000-47f08c50e06597c77e0c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methyl-2-furancarboxaldehyde 20V, Positive-QTOFsplash10-0kv3-9000000000-f6f1137a9c602b5fbac02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methyl-2-furancarboxaldehyde 40V, Positive-QTOFsplash10-0udr-9000000000-f1fb7f3506e3e5e4c2bf2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methyl-2-furancarboxaldehyde 10V, Negative-QTOFsplash10-0pc0-9600000000-2e8a9bc3b664619f4ae32021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methyl-2-furancarboxaldehyde 20V, Negative-QTOFsplash10-01q9-9000000000-00cedf36d1d313c39f4a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methyl-2-furancarboxaldehyde 40V, Negative-QTOFsplash10-03yi-9000000000-7291694296b0cf2beb372021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Campylobacter jejuni infection
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Intestinal infections
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative colitis
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Crohn's disease
details
Associated Disorders and Diseases
Disease References
Ulcerative colitis
  1. De Preter V, Machiels K, Joossens M, Arijs I, Matthys C, Vermeire S, Rutgeerts P, Verbeke K: Faecal metabolite profiling identifies medium-chain fatty acids as discriminating compounds in IBD. Gut. 2015 Mar;64(3):447-58. doi: 10.1136/gutjnl-2013-306423. Epub 2014 May 8. [PubMed:24811995 ]
Crohn's disease
  1. De Preter V, Machiels K, Joossens M, Arijs I, Matthys C, Vermeire S, Rutgeerts P, Verbeke K: Faecal metabolite profiling identifies medium-chain fatty acids as discriminating compounds in IBD. Gut. 2015 Mar;64(3):447-58. doi: 10.1136/gutjnl-2013-306423. Epub 2014 May 8. [PubMed:24811995 ]
Enteritis
  1. Probert CS, Jones PR, Ratcliffe NM: A novel method for rapidly diagnosing the causes of diarrhoea. Gut. 2004 Jan;53(1):58-61. [PubMed:14684577 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010991
KNApSAcK IDC00052743
Chemspider ID11600
KEGG Compound IDC11115
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12097
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1032681
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.. .