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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2012-09-11 17:52:39 UTC
Update Date2023-02-21 17:22:45 UTC
HMDB IDHMDB0032914
Secondary Accession Numbers
  • HMDB32914
Metabolite Identification
Common Name2-Furancarboxaldehyde
Description2-Furancarboxaldehyde, also known as 2-furaldehyde or a-furole, 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. 2-Furancarboxaldehyde is found in allspice and it is also a flavour ingredient. 2-Furancarboxaldehyde is present in coffee, calamus, matsutake mushroom (Tricholoma matsutake), pumpkin, malt, peated malt, Bourbon vanilla, Lamb's lettuce, pimento leaf and various fruits, e.g. apple, apricot, sweet cherry, morello cherry, orange, grapefruit, Chinese quince and a common constituent of essential oils. Furfural is an organic compound derived from a variety of agricultural byproducts, including corncobs, oat, wheat bran, and sawdust.
Structure
Data?1677000165
Synonyms
ValueSource
2-FormylfuranChEBI
2-FuraldehydeChEBI
2-FuranaldehydeChEBI
2-FurancarbonalChEBI
2-Furyl-methanalChEBI
2-FurylcarboxaldehydeChEBI
FuraldehydeChEBI
2-Formyl furanHMDB
2-FormylofuranHMDB
2-Furaldehyde, 8ciHMDB
2-FurancarboxyaldehydeHMDB
2-FurfuralHMDB
2-FurfuraldehydeHMDB
2-FurylaldehydeHMDB
2-Furylaldehyde xypropaneHMDB
2-FurylmethanalHMDB
a-FurfuraldehydeHMDB
a-FuroleHMDB
alpha-FurfuraldehydeHMDB
alpha-FuroleHMDB
FEMA 2489HMDB
FuralHMDB
FuraleHMDB
Furan-2-aldehydeHMDB
Furan-2-carbaldehydeHMDB
Furan-2-carboxaldehydeHMDB
FurancarbonalHMDB
FurfuralHMDB
FurfuraldehydeHMDB
FurfuraleHMDB
FurfuraluHMDB
FurfurolHMDB
FurfuroleHMDB
FurfurylaldehydeHMDB
FurolHMDB
FuroleHMDB
Furyl-methanalHMDB
2-FurancarboxaldehydeChEBI
Chemical FormulaC5H4O2
Average Molecular Weight96.0841
Monoisotopic Molecular Weight96.021129372
IUPAC Namefuran-2-carbaldehyde
Traditional Namebran oil
CAS Registry Number98-01-1
SMILES
O=CC1=CC=CO1
InChI Identifier
InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H
InChI KeyHYBBIBNJHNGZAN-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
Biological locationSource
ProcessNot Available
Role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-37 °CNot Available
Boiling Point161.00 to 162.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility74.1 mg/mL at 25 °CNot Available
LogP0.41Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility15.4 g/LALOGPS
logP0.43ALOGPS
logP0.75ChemAxon
logS-0.79ALOGPS
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.21 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity25.03 m³·mol⁻¹ChemAxon
Polarizability8.87 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]+115.47531661259
DarkChem[M-H]-111.95131661259
DeepCCS[M+H]+124.42530932474
DeepCCS[M-H]-122.47330932474
DeepCCS[M-2H]-157.90930932474
DeepCCS[M+Na]+132.16230932474
AllCCS[M+H]+119.232859911
AllCCS[M+H-H2O]+114.132859911
AllCCS[M+NH4]+124.032859911
AllCCS[M+Na]+125.432859911
AllCCS[M-H]-115.432859911
AllCCS[M+Na-2H]-118.432859911
AllCCS[M+HCOO]-121.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-FurancarboxaldehydeO=CC1=CC=CO11403.6Standard polar33892256
2-FurancarboxaldehydeO=CC1=CC=CO1803.7Standard non polar33892256
2-FurancarboxaldehydeO=CC1=CC=CO1851.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Furancarboxaldehyde EI-B (Non-derivatized)splash10-0002-9000000000-316042e81451a85c85c72017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Furancarboxaldehyde CI-B (Non-derivatized)splash10-0002-9000000000-c11251a363a8758eff6f2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Furancarboxaldehyde EI-B (Non-derivatized)splash10-0002-9000000000-34f068d9c1909d5f383c2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Furancarboxaldehyde EI-B (Non-derivatized)splash10-000b-9000000000-0ba2bcde82e913fd4d052017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Furancarboxaldehyde EI-B (Non-derivatized)splash10-0002-9000000000-316042e81451a85c85c72018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Furancarboxaldehyde CI-B (Non-derivatized)splash10-0002-9000000000-c11251a363a8758eff6f2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Furancarboxaldehyde EI-B (Non-derivatized)splash10-0002-9000000000-34f068d9c1909d5f383c2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Furancarboxaldehyde EI-B (Non-derivatized)splash10-000b-9000000000-0ba2bcde82e913fd4d052018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Furancarboxaldehyde GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9000000000-6a50101e12b2852abfe72016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Furancarboxaldehyde GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-000b-9000000000-cd9428558cbd2156d0882015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Furancarboxaldehyde QqQ 6V, positive-QTOFsplash10-0002-9000000000-34878f09e7d18412233f2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Furancarboxaldehyde QqQ 8V, positive-QTOFsplash10-0002-9000000000-bb81928ea0c2d7f886642020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Furancarboxaldehyde QqQ 10V, positive-QTOFsplash10-0002-9000000000-90b37a6cd63355b3a7132020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Furancarboxaldehyde QqQ 12V, positive-QTOFsplash10-00kb-9000000000-317bc9f8152533afdd522020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Furancarboxaldehyde QqQ 14V, positive-QTOFsplash10-00kb-9000000000-a11f00c420760e9640e02020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Furancarboxaldehyde QqQ 16V, positive-QTOFsplash10-014m-9000000000-52b42b52d2b2e640a4952020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Furancarboxaldehyde QqQ 18V, positive-QTOFsplash10-014m-9000000000-b52b7726258822afc2252020-07-22HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Furancarboxaldehyde 10V, Positive-QTOFsplash10-0002-9000000000-51503229d4632a8e74162016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Furancarboxaldehyde 20V, Positive-QTOFsplash10-0002-9000000000-6ae7dc2ce8bff7c66af82016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Furancarboxaldehyde 40V, Positive-QTOFsplash10-014j-9000000000-37485ba5d1e4b146d7722016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Furancarboxaldehyde 10V, Negative-QTOFsplash10-0002-9000000000-a1565672c6279cb40dc92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Furancarboxaldehyde 20V, Negative-QTOFsplash10-0002-9000000000-d2ca5fa431fe1ddfe8d82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Furancarboxaldehyde 40V, Negative-QTOFsplash10-014i-9000000000-66f1badd4a3cbb2a48c32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Furancarboxaldehyde 10V, Positive-QTOFsplash10-014l-9000000000-bffafd7e090b1e7ae0062021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Furancarboxaldehyde 20V, Positive-QTOFsplash10-00ku-9000000000-f03c5ae1ad84267c52242021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Furancarboxaldehyde 40V, Positive-QTOFsplash10-000i-9000000000-5bff23ef9581cf8080202021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Furancarboxaldehyde 10V, Negative-QTOFsplash10-014i-9000000000-aa96dfa89323c18d10ff2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Furancarboxaldehyde 20V, Negative-QTOFsplash10-014i-9000000000-df6e1dec3ae5478c74e22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Furancarboxaldehyde 40V, Negative-QTOFsplash10-00kb-9000000000-02cbdb4362802babbaba2021-09-24Wishart 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
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
FecesDetected and Quantified0-202530.908 nmol/g wet fecesChildren (1-13 years old)Not Specified
Normal
details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Intestinal infections
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Campylobacter jejuni infection
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Clostridium difficile infection
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative Colitis
details
FecesDetected and Quantified0-72471.234 nmol/g wet fecesChildren (1-13 years old)Not Specified
Treated celiac disease
details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothBreast cancer details
Associated Disorders and Diseases
Disease References
Ulcerative colitis
  1. Garner CE, Smith S, de Lacy Costello B, White P, Spencer R, Probert CS, Ratcliffe NM: Volatile organic compounds from feces and their potential for diagnosis of gastrointestinal disease. FASEB J. 2007 Jun;21(8):1675-88. Epub 2007 Feb 21. [PubMed:17314143 ]
Celiac disease
  1. Di Cagno R, De Angelis M, De Pasquale I, Ndagijimana M, Vernocchi P, Ricciuti P, Gagliardi F, Laghi L, Crecchio C, Guerzoni ME, Gobbetti M, Francavilla R: Duodenal and faecal microbiota of celiac children: molecular, phenotype and metabolome characterization. BMC Microbiol. 2011 Oct 4;11:219. doi: 10.1186/1471-2180-11-219. [PubMed:21970810 ]
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 ]
Perillyl alcohol administration for cancer treatment
  1. Silva CL, Passos M, Camara JS: Solid phase microextraction, mass spectrometry and metabolomic approaches for detection of potential urinary cancer biomarkers--a powerful strategy for breast cancer diagnosis. Talanta. 2012 Jan 30;89:360-8. doi: 10.1016/j.talanta.2011.12.041. Epub 2011 Dec 22. [PubMed:22284503 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB004219
KNApSAcK IDC00030331
Chemspider ID13863629
KEGG Compound IDC14279
BioCyc IDCPD0-2357
BiGG IDNot Available
Wikipedia LinkFurfural
METLIN IDNot Available
PubChem Compound7362
PDB IDFU2
ChEBI ID34768
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDMDB00029831
Good Scents IDrw1008441
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.. .