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Showing metabocard for 2-Furoic acid (HMDB0000617)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2023-02-21 17:14:59 UTC
HMDB IDHMDB0000617
Secondary Accession Numbers
  • HMDB00617
Metabolite Identification
Common Name2-Furoic acid
DescriptionFuroic acid is a metabolite that appears in the urine of workers occupationally exposed to furfural and is a marker of exposure to this compound. Furfural is a heterocyclic aldehyde that is commonly used as a solvent in industry. It is readily absorbed into the body via the lungs and has significant skin absorption. Furfural is an irritant of the eyes, mucous membranes, and skin and is a central nervous system depressant. Furfural as a confirmed animal carcinogen with unknown relevance to humans (It has been suggested that is a substance that produces hepatic cirrhosis). Once in the body, furfural is metabolized rapidly via oxidation to the metabolite furoic acid, which is then conjugated with glycine and excreted in the urine in both free and conjugated forms. (PMID: 3751566 , 4630229 , 12587683 ). 2-Furoic acid is a biomarker for the consumption of beer
Structure
Data?1676999699
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0000617 (2-Furoic acid)


  Mrv1652309272007342D          

  8  8  0  0  0  0            999 V2000
10001.406610000.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.121410000.1143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.021010000.6081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.353610000.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6085 9999.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.4335 9999.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.688410000.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.411310001.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
M  END
Download

3D MOL for HMDB0000617 (2-Furoic acid)

HMDB0000617
     RDKit          3D
2-Furoic acid
 12 12  0  0  0  0  0  0  0  0999 V2000
    2.3612   -1.1913    0.9492 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7882   -0.3178    0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5545    0.6167   -0.4152 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3179   -0.2984    0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4493    0.5912   -0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7809    0.2710   -0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7676   -0.8307    0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5339   -1.1134    0.7239 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9260    1.3892    0.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0876    1.4194   -1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6373    0.7736   -0.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6913   -1.3094    0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  1  0
  3  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
M  END
Download

3D SDF for HMDB0000617 (2-Furoic acid)


  Mrv1652309272007342D          

  8  8  0  0  0  0            999 V2000
10001.406610000.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.121410000.1143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.021010000.6081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.353610000.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6085 9999.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.4335 9999.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.688410000.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.411310001.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000617

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)

> <INCHI_KEY>
SMNDYUVBFMFKNZ-UHFFFAOYSA-N

> <FORMULA>
C5H4O3

> <MOLECULAR_WEIGHT>
112.0835

> <EXACT_MASS>
112.016043994

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
9.795118389590135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
furan-2-carboxylic acid

> <ALOGPS_LOGP>
0.98

> <JCHEM_LOGP>
0.6910753679999999

> <ALOGPS_LOGS>
-0.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-6.5094420345971225

> <JCHEM_PKA_STRONGEST_BASIC>
6.412956533041503

> <JCHEM_POLAR_SURFACE_AREA>
50.44

> <JCHEM_REFRACTIVITY>
25.7051

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.71e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
furoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0000617 (2-Furoic acid)

HMDB0000617
     RDKit          3D
2-Furoic acid
 12 12  0  0  0  0  0  0  0  0999 V2000
    2.3612   -1.1913    0.9492 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7882   -0.3178    0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5545    0.6167   -0.4152 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3179   -0.2984    0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4493    0.5912   -0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7809    0.2710   -0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7676   -0.8307    0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5339   -1.1134    0.7239 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9260    1.3892    0.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0876    1.4194   -1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6373    0.7736   -0.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6913   -1.3094    0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  1  0
  3  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
M  END
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PDB for HMDB0000617 (2-Furoic acid)

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    8669.2928667.649   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0    8670.6278666.880   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0    8666.7068667.802   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0    8665.4608666.896   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8665.9368665.432   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8667.4768665.432   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8667.9528666.896   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0    8669.3018669.189   0.000  0.00  0.00           O+0
CONECT    1    2    7    8                                                  
CONECT    2    1                                                            
CONECT    3    4    7                                                       
CONECT    4    5    3                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    3    1                                                  
CONECT    8    1                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0000617 (2-Furoic acid)

COMPND    HMDB0000617
HETATM    1  O1  UNL     1       2.361  -1.191   0.949  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.788  -0.318   0.252  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.554   0.617  -0.415  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.318  -0.298   0.153  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.449   0.591  -0.568  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.781   0.271  -0.401  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.768  -0.831   0.438  1.00  0.00           C  
HETATM    8  O3  UNL     1      -0.534  -1.113   0.724  1.00  0.00           O  
HETATM    9  H1  UNL     1       2.926   1.389   0.129  1.00  0.00           H  
HETATM   10  H2  UNL     1      -0.088   1.419  -1.177  1.00  0.00           H  
HETATM   11  H3  UNL     1      -2.637   0.774  -0.832  1.00  0.00           H  
HETATM   12  H4  UNL     1      -2.691  -1.309   0.749  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3    9
CONECT    4    5    5    8
CONECT    5    6   10
CONECT    6    7    7   11
CONECT    7    8   12
END
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SMILES for HMDB0000617 (2-Furoic acid)

OC(=O)C1=CC=CO1
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INCHI for HMDB0000617 (2-Furoic acid)

InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-CarboxyfuranChEBI
2-Furancarboxylic acidChEBI
2-Furanoic acidChEBI
Acide 2-furoiqueChEBI
Acido 2-furoicoChEBI
alpha-Furancarboxylic acidChEBI
alpha-Furoic acidChEBI
Furan-2-carbonsaeureChEBI
Pyromucic acidChEBI
2-FurancarboxylateGenerator
2-FuranoateGenerator
a-FurancarboxylateGenerator
a-Furancarboxylic acidGenerator
alpha-FurancarboxylateGenerator
Α-furancarboxylateGenerator
Α-furancarboxylic acidGenerator
a-FuroateGenerator
a-Furoic acidGenerator
alpha-FuroateGenerator
Α-furoateGenerator
Α-furoic acidGenerator
PyromucateGenerator
2-FuroateGenerator
b-FurancarboxylateHMDB
b-Furancarboxylic acidHMDB
b-FuroateHMDB
b-Furoic acidHMDB
beta-FurancarboxylateHMDB
beta-Furancarboxylic acidHMDB
beta-FuroateHMDB
beta-Furoic acidHMDB
FurancarboxylateHMDB
Furancarboxylic acidHMDB
FuroateHMDB
Furoic acidHMDB
Furan-3-carboxylicHMDB
2-Furoic acid, sodium saltHMDB
Furan-2-ylacetateHMDB
Furan-2-carboxylateHMDB
Furan-2-carboxylic acidHMDB
2-Furoic acidKEGG
Chemical FormulaC5H4O3
Average Molecular Weight112.0835
Monoisotopic Molecular Weight112.016043994
IUPAC Namefuran-2-carboxylic acid
Traditional Namefuroic acid
CAS Registry Number88-14-2
SMILES
OC(=O)C1=CC=CO1
InChI Identifier
InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)
InChI KeySMNDYUVBFMFKNZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as furoic acids. These are organic compounds containing a furoic acid moiety, with a structure characterized by a furan ring bearing a carboxylic acid group at the C2 or C3 carbon atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassFurans
Sub ClassFuroic acid and derivatives
Direct ParentFuroic acids
Alternative Parents
Substituents
  • Furoic acid
  • Heteroaromatic compound
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point133.5 °CNot Available
Boiling Point230.00 to 232.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility37.1 mg/mL at 15 °CNot Available
LogP0.64POMONA (1987)
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility27.1 g/LALOGPS
logP0.98ALOGPS
logP0.69ChemAxon
logS-0.62ALOGPS
pKa (Strongest Acidic)-6.5ChemAxon
pKa (Strongest Basic)6.41ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area50.44 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity25.71 m³·mol⁻¹ChemAxon
Polarizability9.8 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+121.10731661259
DarkChem[M-H]-114.59131661259
AllCCS[M+H]+122.92632859911
AllCCS[M-H]-116.5532859911
DeepCCS[M+H]+125.12230932474
DeepCCS[M-H]-123.06630932474
DeepCCS[M-2H]-158.62630932474
DeepCCS[M+Na]+133.16330932474
AllCCS[M+H]+122.932859911
AllCCS[M+H-H2O]+118.032859911
AllCCS[M+NH4]+127.532859911
AllCCS[M+Na]+128.932859911
AllCCS[M-H]-116.532859911
AllCCS[M+Na-2H]-119.032859911
AllCCS[M+HCOO]-121.732859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.2.49 minutes32390414
Predicted by Siyang on May 30, 20229.882 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.4 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid121.9 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid844.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid387.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid122.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid262.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid80.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid302.2 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid395.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)398.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid746.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid264.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid920.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid270.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid297.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate576.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA306.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water179.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Furoic acidOC(=O)C1=CC=CO12142.8Standard polar33892256
2-Furoic acidOC(=O)C1=CC=CO11059.3Standard non polar33892256
2-Furoic acidOC(=O)C1=CC=CO11099.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Furoic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=CO11121.7Semi standard non polar33892256
2-Furoic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CO11359.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Furoic acid GC-MS (1 TMS)splash10-004i-2900000000-0a68833fc4193e1f8ced2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Furoic acid GC-MS (Non-derivatized)splash10-004i-2900000000-0a68833fc4193e1f8ced2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Furoic acid GC-EI-TOF (Non-derivatized)splash10-004j-4900000000-ea5ecbab959d0d5c46f22017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Furoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-01p6-9200000000-29936ed9a6e09458beeb2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Furoic acid GC-MS (1 TMS) - 70eV, Positivesplash10-00ds-9200000000-deea8b11e937a3c9a0b62017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Furoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Furoic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Furoic acid Quattro_QQQ 10V, Negative-QTOF (Annotated)splash10-014i-9000000000-29104923ddd1637492b62012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Furoic acid Quattro_QQQ 25V, Negative-QTOF (Annotated)splash10-014i-9000000000-f5839ae3e2498c8ed4222012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Furoic acid Quattro_QQQ 40V, Negative-QTOF (Annotated)splash10-014m-9000000000-add36932dee552c274602012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Furoic acid LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative-QTOFsplash10-03di-3900000000-1400c95fd6fa180f34772012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Furoic acid LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative-QTOFsplash10-014i-9000000000-3ef00380e59fd05e13d72012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Furoic acid LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative-QTOFsplash10-014i-9000000000-793fd8d927620ba879c42012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Furoic acid LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negative-QTOFsplash10-00kb-9000000000-41d0eb8e5d92a9c181332012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Furoic acid LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negative-QTOFsplash10-0002-9000000000-b316782c64a0bd01cfa42012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Furoic acid LC-ESI-QQ , negative-QTOFsplash10-03di-3900000000-1400c95fd6fa180f34772017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Furoic acid LC-ESI-QQ , negative-QTOFsplash10-014i-9000000000-3ef00380e59fd05e13d72017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Furoic acid LC-ESI-QQ , negative-QTOFsplash10-014i-9000000000-793fd8d927620ba879c42017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Furoic acid LC-ESI-QQ , negative-QTOFsplash10-00kb-9000000000-41d0eb8e5d92a9c181332017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Furoic acid LC-ESI-QQ , negative-QTOFsplash10-0002-9000000000-b316782c64a0bd01cfa42017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Furoic acid QqQ 4V, positive-QTOFsplash10-03di-0900000000-e56f9404be174f6936362020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Furoic acid QqQ 8V, positive-QTOFsplash10-03di-4900000000-d5a109e334b699d07fd42020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Furoic acid QqQ 12V, positive-QTOFsplash10-0002-9200000000-5ffc1a1c60bdd1e1607f2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Furoic acid QqQ 16V, positive-QTOFsplash10-0002-9000000000-c8b314b1b859572c98102020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Furoic acid QqQ 20V, positive-QTOFsplash10-0002-9000000000-557bd61baaf69da1bbf32020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Furoic acid QqQ 12V, positive-QTOFsplash10-0002-9000000000-dc124ecf6a6750677b102020-07-22HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Furoic acid 10V, Positive-QTOFsplash10-03dj-8900000000-0e807897f25b2ae739ec2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Furoic acid 20V, Positive-QTOFsplash10-01ot-9400000000-a38fb6802bc09c6a697f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Furoic acid 40V, Positive-QTOFsplash10-0uy1-9000000000-88ac4d1b946f0141be712017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Furoic acid 10V, Negative-QTOFsplash10-03di-1900000000-23013259dcdc1acd43162017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Furoic acid 20V, Negative-QTOFsplash10-03xr-9600000000-197797d0dbb1a04c891c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Furoic acid 40V, Negative-QTOFsplash10-00kr-9000000000-b09281ae3a89c2ed52ed2017-09-01Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Experimental 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, experimental)2012-12-04Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)2012-12-05Wishart 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+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
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
UrineDetected and Quantified10.0 (1.6-28.0) umol/mmol creatinineNewborn (0-30 days old)BothNormal details
UrineDetected and Quantified5.0 umol/mmol creatinineInfant (0-1 year old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB000951
KNApSAcK IDC00000151
Chemspider ID10251740
KEGG Compound IDC01546
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2-Furoic_acid
METLIN ID2266
PubChem Compound6919
PDB IDNot Available
ChEBI ID30845
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1040161
References
Synthesis ReferenceHurd, Charles D.; Garrett, J. W.; Osborne, E. N. Furan reactions. IV. Furoic acid from furfural. Journal of the American Chemical Society (1933), 55 1082-4.
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Guneral F, Bachmann C: Age-related reference values for urinary organic acids in a healthy Turkish pediatric population. Clin Chem. 1994 Jun;40(6):862-6. [PubMed:8087979 ]
  2. Pettersen JE, Jellum E: The identification and metabolic origin of 2-furoylglycine and 2,5-furandicarboxylic acid in human urine. Clin Chim Acta. 1972 Oct;41:199-207. [PubMed:4630229 ]
  3. Todoriki H, Hayashi T, Naruse H: High-performance liquid chromatographic method for screening disorders of aromatic acid metabolism using a multi-detection system. J Chromatogr. 1984 Oct 12;310(2):273-81. [PubMed:6511847 ]
  4. Tan ZB, Tonks CE, O'Donnell GE, Geyer R: An improved HPLC analysis of the metabolite furoic acid in the urine of workers occupationally exposed to furfural. J Anal Toxicol. 2003 Jan-Feb;27(1):43-6. [PubMed:12587683 ]
  5. Groeseneken D, van Vlem E, Veulemans H, Masschelein R: Gas chromatographic determination of methoxyacetic and ethoxyacetic acid in urine. Br J Ind Med. 1986 Jan;43(1):62-5. [PubMed:3947564 ]
  6. Hall IH, Wong OT, Reynolds DJ, Chang JJ: The hypolipidemic effects of 2-furoic acid in Sprague-Dawley rats. Arch Pharm (Weinheim). 1993 Jan;326(1):15-23. [PubMed:8447721 ]
  7. Shimizu A, Kanisawa M: Experimental studies on hepatic cirrhosis and hepatocarcinogenesis. I. Production of hepatic cirrhosis by furfural administration. Acta Pathol Jpn. 1986 Jul;36(7):1027-38. [PubMed:3751566 ]