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Showing metabocard for Furan (HMDB0013785)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-05-18 14:35:56 UTC
Update Date2023-02-21 17:18:03 UTC
HMDB IDHMDB0013785
Secondary Accession Numbers
  • HMDB13785
Metabolite Identification
Common NameFuran
DescriptionFuran is a member of the class of compounds known as furans. These are molecules containing a heterocyclic organic group consisting of a five-membered aromatic ring with four carbon atoms and one oxygen. Furan is aromatic because one of the lone pairs of electrons on the oxygen atom is delocalized into the ring, creating a 4n+2 aromatic system similar to benzene. Because of the aromaticity, furan is flat and lacks discrete double bonds. Furan is a colourless, flammable, highly volatile liquid with a boiling point close to room temperature (31 °C). It is soluble in common organic solvents, including alcohol, ether, and acetone, but is insoluble in water. It has a strong ethereal odour. Furan is found in heat-treated (e.g. cooked, roasted, baked, pasteurized, and sterilized) commercial foods and is produced through thermal degradation of natural food constituents (PMID:22641279 ). It can be found in roasted coffee, instant coffee, and processed baby foods (PMID:22641279 ). In particular, the highest furan levels can be detected in coffee, with mean values between 42 and 3 660 ng/g for brewed coffee and roasted coffee beans. Furan can also be detected at levels between 0.2 and 3.2 ng/g in infant formula, from 22 to 24 ng/g in baked beans, from 13 to 17 ng/g in meat products, and from 23 to 24 ng/g in soups. In soy sauce, furan is detectable at 27 ng/g (PMID:26483883 ). Research has indicated that coffee made in espresso makers and, above all, coffee made from capsules, contains more furan than that made in traditional drip coffee makers, although the levels are still within safe health limits. Various pathways have been reported for the formation of furan: (1) thermal degradation and/or thermal rearrangement of carbohydrates in the presence of amino acids, (2) thermal degradation of certain amino acids (aspartic acid, threonine, alpha-alanine, serine, and cysteine), (3) oxidation of ascorbic acid at higher temperatures, and (4) oxidation of polyunsaturated fatty acids and carotenoids (PMID:26483883 ). Several studies have reported that furan formation occurs to a large extent during the Maillard reaction. The Maillard reaction involves the thermal degradation and rearrangement of carbohydrates (i.e. non-enzymatic browning reactions during food processing and cooking). Reducing hexoses often go through the Maillard reaction in the presence of amino acids and produce reactive intermediates such as 1-deoxy- and 3-deoxyosones, aldotetrose, and 2-deoxy-3-keto-aldotetrose. 2-Deoxy-3-keto-aldotetrose typically goes through retro-aldol cleavage leading to 3-deoxyosone which undergoes alpha-dicarbonyl cleavage, followed by oxidation and decarboxylation to form 2-deoxyaldotetrose, which is a direct precursor of furan. In addition to the formation of furan via carbohydrate degradation, furan can also be formed through thermal degradation of certain amino acids. Specifically, the amino acids that can form acetaldehyde and glycolaldehyde can produce furan by aldol condensation and cyclization (PMID:26483883 ). Furan is toxic and may be carcinogenic. In particular, furan is a potent hepatotoxin and hepatocarcinogen in rodents, causing hepatocellular adenomas and carcinomas in rats and mice, and high incidences of cholangiocarcinomas in rats at doses ≥ 2 mg/kg (PMID:22641279 ).
Structure
Data?1676999883
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0013785 (Furan)


  Mrv1652307082017052D          

  5  5  0  0  0  0            999 V2000
   -0.4519   -0.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3730   -0.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7069    0.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6281    0.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0394    0.7560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
M  END
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3D MOL for HMDB0013785 (Furan)

HMDB0013785
     RDKit          3D
Furan
  9  9  0  0  0  0  0  0  0  0999 V2000
   -0.6984    0.6965   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6751    0.7227   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0893   -0.5834    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0263   -1.3180    0.0792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0643   -0.6217    0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750    1.5398   -0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3126    1.5953   -0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0961   -0.9752    0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0616   -1.0559    0.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  1  2  0
  1  6  1  0
  2  7  1  0
  3  8  1  0
  5  9  1  0
M  END
Download

3D SDF for HMDB0013785 (Furan)


  Mrv1652307082017052D          

  5  5  0  0  0  0            999 V2000
   -0.4519   -0.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3730   -0.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7069    0.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6281    0.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0394    0.7560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0013785

> <DATABASE_NAME>
hmdb

> <SMILES>
O1C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C4H4O/c1-2-4-5-3-1/h1-4H

> <INCHI_KEY>
YLQBMQCUIZJEEH-UHFFFAOYSA-N

> <FORMULA>
C4H4O

> <MOLECULAR_WEIGHT>
68.074

> <EXACT_MASS>
68.02621475

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
6.681379342285891

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
furan

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
1.1134913363333334

> <ALOGPS_LOGS>
-0.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8661819290097568

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
18.5714

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
furan

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0013785 (Furan)

HMDB0013785
     RDKit          3D
Furan
  9  9  0  0  0  0  0  0  0  0999 V2000
   -0.6984    0.6965   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6751    0.7227   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0893   -0.5834    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0263   -1.3180    0.0792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0643   -0.6217    0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750    1.5398   -0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3126    1.5953   -0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0961   -0.9752    0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0616   -1.0559    0.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  1  2  0
  1  6  1  0
  2  7  1  0
  3  8  1  0
  5  9  1  0
M  END
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PDB for HMDB0013785 (Furan)

HEADER    PROTEIN                                 08-JUL-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-JUL-20         0                                  
HETATM    1  C   UNK     0      -0.843  -0.959   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.696  -0.959   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.320   0.506   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.172   0.506   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.074   1.411   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    5                                                       
CONECT    5    3    4                                                       
MASTER        0    0    0    0    0    0    0    0    5    0   10    0
END
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3D PDB for HMDB0013785 (Furan)

COMPND    HMDB0013785
HETATM    1  C1  UNL     1      -0.698   0.697  -0.028  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.675   0.723  -0.058  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.089  -0.583   0.012  1.00  0.00           C  
HETATM    4  O1  UNL     1       0.026  -1.318   0.079  1.00  0.00           O  
HETATM    5  C4  UNL     1      -1.064  -0.622   0.060  1.00  0.00           C  
HETATM    6  H1  UNL     1      -1.375   1.540  -0.064  1.00  0.00           H  
HETATM    7  H2  UNL     1       1.313   1.595  -0.124  1.00  0.00           H  
HETATM    8  H3  UNL     1       2.096  -0.975   0.015  1.00  0.00           H  
HETATM    9  H4  UNL     1      -2.062  -1.056   0.107  1.00  0.00           H  
CONECT    1    2    5    5    6
CONECT    2    3    3    7
CONECT    3    4    8
CONECT    4    5
CONECT    5    9
END
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SMILES for HMDB0013785 (Furan)

O1C=CC=C1
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INCHI for HMDB0013785 (Furan)

InChI=1S/C4H4O/c1-2-4-5-3-1/h1-4H
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1,4-Epoxy-1,3-butadieneChEBI
Divinylene oxideChEBI
FuraneChEBI
OxacyclopentadieneChEBI
OxoleChEBI
TetroleChEBI
FurfuranHMDB
FurfuraneHMDB
Chemical FormulaC4H4O
Average Molecular Weight68.074
Monoisotopic Molecular Weight68.02621475
IUPAC Namefuran
Traditional Namefuran
CAS Registry Number110-00-9
SMILES
O1C=CC=C1
InChI Identifier
InChI=1S/C4H4O/c1-2-4-5-3-1/h1-4H
InChI KeyYLQBMQCUIZJEEH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassHeteroaromatic compounds
Sub ClassNot Available
Direct ParentHeteroaromatic compounds
Alternative Parents
Substituents
  • Heteroaromatic compound
  • Furan
  • Oxacycle
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
Role
Biological roleIndirect biological role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-85.6 °CNot Available
Boiling Point32.00 °C. @ 758.00 mm HgThe Good Scents Company Information System
Water Solubility10 mg/mL at 25 °CNot Available
LogP1.34Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility15.9 g/LALOGPS
logP1.24ALOGPS
logP1.11ChemAxon
logS-0.63ALOGPS
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area13.14 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity18.57 m³·mol⁻¹ChemAxon
Polarizability6.68 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]+107.58831661259
DarkChem[M-H]-101.29931661259
DeepCCS[M+H]+119.94730932474
DeepCCS[M-H]-117.68330932474
DeepCCS[M-2H]-153.57430932474
DeepCCS[M+Na]+128.10130932474
AllCCS[M+H]+112.332859911
AllCCS[M+H-H2O]+106.832859911
AllCCS[M+NH4]+117.432859911
AllCCS[M+Na]+118.932859911
AllCCS[M-H]-115.032859911
AllCCS[M+Na-2H]-119.432859911
AllCCS[M+HCOO]-124.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
FuranO1C=CC=C1799.4Standard polar33892256
FuranO1C=CC=C1488.8Standard non polar33892256
FuranO1C=CC=C1491.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Furan EI-B (Non-derivatized)splash10-00kr-9000000000-4c50652f33a401ab3cae2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Furan EI-B (Non-derivatized)splash10-00kr-9000000000-d007e0256578ac930b222017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Furan EI-B (Non-derivatized)splash10-00kr-9000000000-4c50652f33a401ab3cae2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Furan EI-B (Non-derivatized)splash10-00kr-9000000000-d007e0256578ac930b222018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Furan GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-00kr-9000000000-3bddc12b5a8dd3ca188d2014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furan 10V, Positive-QTOFsplash10-014i-9000000000-511af11e910184693aa12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furan 20V, Positive-QTOFsplash10-014i-9000000000-fd05695071ee559e9be42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furan 40V, Positive-QTOFsplash10-014i-9000000000-208e5dd03db999e390ff2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furan 10V, Negative-QTOFsplash10-014i-9000000000-351aa9d338efe69d31ef2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furan 20V, Negative-QTOFsplash10-014i-9000000000-acebecda0e70274875b12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furan 40V, Negative-QTOFsplash10-014i-9000000000-1df91dbb0164452d0fd12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furan 10V, Positive-QTOFsplash10-014u-9000000000-41895048238024d76bc72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furan 20V, Positive-QTOFsplash10-00ku-9000000000-a223589b20bc67c79fe02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furan 40V, Positive-QTOFsplash10-0udr-9000000000-056962459138c52c54c82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furan 10V, Negative-QTOFsplash10-00kf-9000000000-983ab9ff6334b0b9a5842021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furan 20V, Negative-QTOFsplash10-00ke-9000000000-77469f3e4a080d7d36812021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furan 40V, Negative-QTOFsplash10-00kg-9000000000-d4fe1a89a559171ed26a2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C 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]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Feces
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot Available
Normal
      Not Available
 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothImmunoglobulin A nephropathy (IgAN) non progressor details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothImmunoglobulin A nephropathy (IgAN) progressor 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
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothBreast cancer 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 ]
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 IDNot Available
KNApSAcK IDC00000095
Chemspider ID7738
KEGG Compound IDC14275
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkFuran
METLIN IDNot Available
PubChem Compound8029
PDB IDNot Available
ChEBI ID35559
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1044201
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Moro S, Chipman JK, Wegener JW, Hamberger C, Dekant W, Mally A: Furan in heat-treated foods: formation, exposure, toxicity, and aspects of risk assessment. Mol Nutr Food Res. 2012 Aug;56(8):1197-211. doi: 10.1002/mnfr.201200093. Epub 2012 May 29. [PubMed:22641279 ]
  2. Seok YJ, Her JY, Kim YG, Kim MY, Jeong SY, Kim MK, Lee JY, Kim CI, Yoon HJ, Lee KG: [Not Available]. Toxicol Res. 2015 Sep;31(3):241-53. doi: 10.5487/TR.2015.31.3.241. [PubMed:26483883 ]