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Showing metabocard for 3-Furoic acid (HMDB0000444)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2023-02-21 17:14:50 UTC
HMDB IDHMDB0000444
Secondary Accession Numbers
  • HMDB00444
Metabolite Identification
Common Name3-Furoic acid
Description3-Furoic acid, also known as 3-carboxyfuran or 3-furoate, 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. 3-Furoic acid has been detected, but not quantified in, several different foods, such as anatidaes (Anatidae), asparagus (Asparagus officinalis), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 3-furoic acid a potential biomarker for the consumption of these foods. 3-Furoic acid is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 3-Furoic acid.
Structure
Data?1676999690
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0000444 (3-Furoic acid)

3-Furoic acid.mol
  Mrv1652305261923572D          

  8  8  0  0  0  0            999 V2000
   -0.4125   -1.2535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -0.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674   -0.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0000444 (3-Furoic acid)

HMDB0000444
     RDKit          3D
3-Furoic acid
 12 12  0  0  0  0  0  0  0  0999 V2000
    1.8549   -1.5143    0.6696 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5084   -0.3384    0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4849    0.6051    0.1865 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0974   -0.0706    0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0083   -0.8802    0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1281   -0.1327   -0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7127    1.0698   -0.3984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4001    1.1564   -0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1981    0.4743   -0.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9580   -1.9239    0.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1455   -0.4790   -0.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2090    2.0334   -0.4374 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  4  2  0
  3  9  1  0
  5 10  1  0
  6 11  1  0
  8 12  1  0
M  END
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3D SDF for HMDB0000444 (3-Furoic acid)

3-Furoic acid.mol
  Mrv1652305261923572D          

  8  8  0  0  0  0            999 V2000
   -0.4125   -1.2535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -0.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674   -0.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000444

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=COC=C1

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

> <INCHI_KEY>
IHCCAYCGZOLTEU-UHFFFAOYSA-N

> <FORMULA>
C5H4O3

> <MOLECULAR_WEIGHT>
112.0835

> <EXACT_MASS>
112.016043994

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
9.678148318377772

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
furan-3-carboxylic acid

> <ALOGPS_LOGP>
0.75

> <JCHEM_LOGP>
0.7710742443333334

> <ALOGPS_LOGS>
-0.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.311645800455931

> <JCHEM_PKA_STRONGEST_BASIC>
-3.076295353853603

> <JCHEM_POLAR_SURFACE_AREA>
50.44

> <JCHEM_REFRACTIVITY>
25.827600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-furoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0000444 (3-Furoic acid)

HMDB0000444
     RDKit          3D
3-Furoic acid
 12 12  0  0  0  0  0  0  0  0999 V2000
    1.8549   -1.5143    0.6696 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5084   -0.3384    0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4849    0.6051    0.1865 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0974   -0.0706    0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0083   -0.8802    0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1281   -0.1327   -0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7127    1.0698   -0.3984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4001    1.1564   -0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1981    0.4743   -0.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9580   -1.9239    0.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1455   -0.4790   -0.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2090    2.0334   -0.4374 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  4  2  0
  3  9  1  0
  5 10  1  0
  6 11  1  0
  8 12  1  0
M  END
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PDB for HMDB0000444 (3-Furoic acid)

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 3-Furoic acid.mol                                 
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  O   UNK     0      -0.770  -2.340   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.246  -0.875   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.030   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.246  -0.875   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.770  -2.340   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.570   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.334   2.340   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.334   2.340   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4    1                                                       
CONECT    6    3    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0000444 (3-Furoic acid)

COMPND    HMDB0000444
HETATM    1  O1  UNL     1       1.855  -1.514   0.670  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.508  -0.338   0.325  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.485   0.605   0.186  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.097  -0.071   0.099  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.008  -0.880   0.188  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.128  -0.133  -0.131  1.00  0.00           C  
HETATM    7  O3  UNL     1      -1.713   1.070  -0.398  1.00  0.00           O  
HETATM    8  C5  UNL     1      -0.400   1.156  -0.276  1.00  0.00           C  
HETATM    9  H1  UNL     1       3.198   0.474  -0.538  1.00  0.00           H  
HETATM   10  H2  UNL     1      -0.958  -1.924   0.466  1.00  0.00           H  
HETATM   11  H3  UNL     1      -3.146  -0.479  -0.153  1.00  0.00           H  
HETATM   12  H4  UNL     1       0.209   2.033  -0.437  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3    9
CONECT    4    5    8    8
CONECT    5    6    6   10
CONECT    6    7   11
CONECT    7    8
CONECT    8   12
END
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SMILES for HMDB0000444 (3-Furoic acid)

OC(=O)C1=COC=C1
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INCHI for HMDB0000444 (3-Furoic acid)

InChI=1S/C5H4O3/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-CarboxyfuranChEBI
3-Furancarboxylic acidChEBI
3-FurancarboxylateGenerator
3-FuroateGenerator
3-FuranoateHMDB
3-Furanoic acidHMDB
Chemical FormulaC5H4O3
Average Molecular Weight112.0835
Monoisotopic Molecular Weight112.016043994
IUPAC Namefuran-3-carboxylic acid
Traditional Name3-furoic acid
CAS Registry Number488-93-7
SMILES
OC(=O)C1=COC=C1
InChI Identifier
InChI=1S/C5H4O3/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7)
InChI KeyIHCCAYCGZOLTEU-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
  • Furan-3-carboxylic acid
  • Furan-3-carboxylic acid or derivatives
  • 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 effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point120 - 122 °CNot Available
Boiling Point229.00 to 230.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility64 mg/mLNot Available
LogP1.03HANSCH,C ET AL. (1995)
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility30.1 g/LALOGPS
logP0.75ALOGPS
logP0.77ChemAxon
logS-0.57ALOGPS
pKa (Strongest Acidic)4.31ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area50.44 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity25.83 m³·mol⁻¹ChemAxon
Polarizability9.68 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]+120.99631661259
DarkChem[M-H]-113.71831661259
AllCCS[M+H]+123.70232859911
AllCCS[M-H]-117.18532859911
DeepCCS[M+H]+121.39530932474
DeepCCS[M-H]-118.12430932474
DeepCCS[M-2H]-154.94530932474
DeepCCS[M+Na]+129.99930932474
AllCCS[M+H]+123.732859911
AllCCS[M+H-H2O]+118.832859911
AllCCS[M+NH4]+128.332859911
AllCCS[M+Na]+129.632859911
AllCCS[M-H]-117.232859911
AllCCS[M+Na-2H]-119.732859911
AllCCS[M+HCOO]-122.532859911

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, 2022.2.62 minutes32390414
Predicted by Siyang on May 30, 202210.0087 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.93 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid123.8 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid869.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid383.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid117.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid260.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid85.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid312.8 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 Acid453.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)391.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid736.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid225.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid954.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid279.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid331.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate611.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA338.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water197.6 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Furoic acidOC(=O)C1=COC=C11784.7Standard polar33892256
3-Furoic acidOC(=O)C1=COC=C11010.1Standard non polar33892256
3-Furoic acidOC(=O)C1=COC=C11105.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Furoic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)C1=COC=C11081.4Semi standard non polar33892256
3-Furoic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=COC=C11314.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Furoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-9400000000-3d26d7355290a71c7a4e2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Furoic acid GC-MS (1 TMS) - 70eV, Positivesplash10-00xs-9300000000-20c79f4faef967c309be2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Furoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Furoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-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 - 3-Furoic acid Quattro_QQQ 10V, Positive-QTOF (Annotated)splash10-02t9-9400000000-ce9c2fbbeb5669ac5f9b2012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-Furoic acid Quattro_QQQ 25V, Positive-QTOF (Annotated)splash10-0002-9100000000-ad53e6f20a15f7b3d18d2012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-Furoic acid Quattro_QQQ 40V, Positive-QTOF (Annotated)splash10-0296-9300000000-4ad609ac18dde2486d812012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-Furoic acid 20V, Negative-QTOFsplash10-014j-9000000000-5c5eca6a947aa73d756f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-Furoic acid 40V, Negative-QTOFsplash10-0002-9000000000-2f979f54121ebd6b7d1f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-Furoic acid 20V, Positive-QTOFsplash10-052p-9000000000-a2ce0587cf0c6c6ca5db2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-Furoic acid 40V, Positive-QTOFsplash10-00ku-9000000000-e6fdd4c52f9a8d5bc8812021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-Furoic acid 10V, Positive-QTOFsplash10-014i-9000000000-3cf702c6e807ae63daed2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-Furoic acid 10V, Negative-QTOFsplash10-014i-9000000000-09bc13da7c83f3ddb8812021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Furoic acid 10V, Positive-QTOFsplash10-03dj-8900000000-59de5cecf5f763b31e882017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Furoic acid 20V, Positive-QTOFsplash10-0002-9200000000-76dccf53c6c28fddefff2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Furoic acid 40V, Positive-QTOFsplash10-0002-9000000000-69e61c16530fe48f49e92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Furoic acid 10V, Negative-QTOFsplash10-03di-2900000000-f4238ffbf7ca5772e6d52017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Furoic acid 20V, Negative-QTOFsplash10-014i-9100000000-edecaf22d1343d6648592017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Furoic acid 40V, Negative-QTOFsplash10-014r-9000000000-3b9f87424c6f12fdb8232017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Furoic acid 10V, Negative-QTOFsplash10-014l-9000000000-15ee4c0096ca4ff133812021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Furoic acid 20V, Negative-QTOFsplash10-014j-9000000000-9e54fcba4bff3772c2662021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Furoic acid 40V, Negative-QTOFsplash10-014m-9000000000-1db0d65e0030f8ee934d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Furoic acid 10V, Positive-QTOFsplash10-02td-9200000000-d2b5e06a6d25f54418312021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Furoic acid 20V, Positive-QTOFsplash10-0002-9000000000-01d54f1ca6ccef0857142021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Furoic acid 40V, Positive-QTOFsplash10-0udm-9000000000-28527917537766f674672021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Experimental 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, experimental)2012-12-04Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart 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 Locations
  • Cytoplasm
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 IDFDB022049
KNApSAcK IDNot Available
Chemspider ID9849
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2-Furoic acid
METLIN ID5433
PubChem Compound10268
PDB IDNot Available
ChEBI ID30846
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1044231
References
Synthesis ReferenceGhosh, A.; Raha, C. R. Synthesis of 3-furoic acid. Indian Chem. Soc. (1954), 31 461-2.
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Tunaru S, Kero J, Schaub A, Wufka C, Blaukat A, Pfeffer K, Offermanns S: PUMA-G and HM74 are receptors for nicotinic acid and mediate its anti-lipolytic effect. Nat Med. 2003 Mar;9(3):352-5. Epub 2003 Feb 3. [PubMed:12563315 ]
  2. Liebich HM, Forst C: Basic profiles of organic acids in urine. J Chromatogr. 1990 Jan 26;525(1):1-14. [PubMed:2338430 ]
  3. Nozal MJ, Bernal JL, Toribio L, Jimenez JJ, Martin MT: High-performance liquid chromatographic determination of methyl anthranilate, hydroxymethylfurfural and related compounds in honey. J Chromatogr A. 2001 May 11;917(1-2):95-103. [PubMed:11403496 ]