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Showing Compound 2,5-Furandicarboxylic acid (FDB023423)

Record Information
Version1.0
Creation date2011-09-21 00:29:45 UTC
Update date2015-10-09 22:33:06 UTC
Primary IDFDB023423
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2,5-Furandicarboxylic acid
Description2,5-Furandicarboxylic acid is a normal urinary metabolite in humans. (PMIDs 14708889, 8087979, 2338430, 3711221) Dietary studies show that the furan derivatives or their precursors are of exogenous origin. They are originated from furan derivatives found in food prepared by strong heating. This may explain the absence of 2,5-furandicarboxylic acid in urine of breastfed children, and the absence of these acids in the urine of rat, pig, cow, ox, rabbit, and monkey. (PMID 4630229) [HMDB]
CAS Number3238-40-2
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
2,5-DicarboxyfuranChEBI
Dehydromucic acidChEBI
Furane-alpha,alpha'-dicarboxylic acidChEBI
Furan-2,5-dicarboxylateKegg
DehydromucateGenerator
Furane-a,alpha'-dicarboxylateGenerator
Furane-a,alpha'-dicarboxylic acidGenerator
Furane-alpha,alpha'-dicarboxylateGenerator
Furane-α,alpha'-dicarboxylateGenerator
Furane-α,alpha'-dicarboxylic acidGenerator
Furan-2,5-dicarboxylic acidGenerator
2,5-FurandicarboxylateGenerator
(1,5-Dimethylhexyl)hydrazineHMDB
DehydroschleimsaeureHMDB
Furan 2,5-dicarboxylateHMDB
Furan 2,5-dicarboxylic acidHMDB
Furan-2,5-dicarbonsaeureHMDB
Furane-a,a'-dicarboxylateHMDB
Furane-a,a'-dicarboxylic acidHMDB
FDCA CPDMeSH, HMDB
2,5-Furandicarboxylic acidChEBI
(1,5-dimethylhexyl)Hydrazinehmdb
2,5-furandicarboxylatehmdb
furan-2,5-dicarboxylatehmdb
furan-2,5-dicarboxylic acidhmdb
Predicted Properties
PropertyValueSource
Water Solubility11.8 g/LALOGPS
logP0.66ALOGPS
logP0.27ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)-4.6ChemAxon
pKa (Strongest Basic)11.11ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area87.74 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity32.84 m³·mol⁻¹ChemAxon
Polarizability13.05 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H4O5
IUPAC namefuran-2,5-dicarboxylic acid
InChI IdentifierInChI=1S/C6H4O5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)(H,9,10)
InChI KeyCHTHALBTIRVDBM-UHFFFAOYSA-N
Isomeric SMILESOC(=O)C1=CC=C(O1)C(O)=O
Average Molecular Weight156.093
Monoisotopic Molecular Weight156.005873238
Classification
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
  • Dicarboxylic acid or derivatives
  • Heteroaromatic compound
  • Oxacycle
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Disposition

Biological location:

Source:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2,5-Furandicarboxylic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a5i-6900000000-d288769ec5810d63b1b2Spectrum
Predicted GC-MS2,5-Furandicarboxylic acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0229-9480000000-8391a736007498218310Spectrum
Predicted GC-MS2,5-Furandicarboxylic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2,5-Furandicarboxylic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-000i-0900000000-2edf2743af7ee90a29ae2012-07-25View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-000l-9200000000-a9709e652d30a20638472012-07-25View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-00ku-9000000000-c9fcb98abb314bb78c672012-07-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4r-0900000000-c2840f2e7256d798d4fa2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-0900000000-c3d20c4a56763ab0900c2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000j-9100000000-0e380e427de8c76266bf2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-ec73c307d1a6f5bd94d22017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0w29-2900000000-0b5e65af058aa2ef6db62017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00lr-9200000000-41c982464657e52513de2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-02t9-9500000000-ea0c20378ff74ce1345f2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-9100000000-4520e50e1c56f67826812021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9000000000-eb1155a9bb1577d1bb892021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4r-1900000000-9fe216ad8db30c7901bb2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9600000000-bfeb15a5dbae92e0bbcd2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-9000000000-524d51557840cf7b7f3c2021-09-24View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, experimental)Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, Methanol, experimental)Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, Methanol, experimental)Spectrum
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, CD3OD, experimental)Spectrum
ChemSpider ID69178
ChEMBL IDNot Available
KEGG Compound IDC20450
Pubchem Compound ID76720
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB04812
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference