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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2013-02-26 19:01:05 UTC

Update Date

2023-02-21 17:29:17 UTC

HMDB ID

HMDB0059735

Secondary Accession Numbers

HMDB59735

Metabolite Identification

Common Name

5-Methylfuran-2-carboxylic acid

Description

5-Methylfuran-2-carboxylic acid 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. 5-Methylfuran-2-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
5-Methylfuran-2-carboxylate	Generator

Chemical Formula

C₆H₆O₃

Average Molecular Weight

126.11

Monoisotopic Molecular Weight

126.031694058

IUPAC Name

5-methylfuran-2-carboxylic acid

Traditional Name

5-methylfuran-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1=CC=C(O1)C(O)=O

InChI Identifier

InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)

InChI Key

OVOCLWJUABOAPL-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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Furans

Sub Class

Furoic acid and derivatives

Direct Parent

Furoic 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 Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (PMID: 2338430)

Source

Exogenous

Exogenous (HMDB: HMDB0059735)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	19.5 g/L	ALOGPS
logP	1.15	ALOGPS
logP	0.89	ChemAxon
logS	-0.81	ALOGPS
pKa (Strongest Acidic)	3.16	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	50.44 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	30.85 m³·mol⁻¹	ChemAxon
Polarizability	12.06 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	125.351	31661259
DarkChem	[M-H]-	123.455	31661259
DeepCCS	[M+H]+	123.201	30932474
DeepCCS	[M-H]-	119.981	30932474
DeepCCS	[M-2H]-	156.822	30932474
DeepCCS	[M+Na]+	131.819	30932474
AllCCS	[M+H]+	124.9	32859911
AllCCS	[M+H-H2O]+	120.0	32859911
AllCCS	[M+NH4]+	129.4	32859911
AllCCS	[M+Na]+	130.7	32859911
AllCCS	[M-H]-	120.9	32859911
AllCCS	[M+Na-2H]-	122.8	32859911
AllCCS	[M+HCOO]-	125.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Methylfuran-2-carboxylic acid	CC1=CC=C(O1)C(O)=O	2134.4	Standard polar	33892256
5-Methylfuran-2-carboxylic acid	CC1=CC=C(O1)C(O)=O	1137.1	Standard non polar	33892256
5-Methylfuran-2-carboxylic acid	CC1=CC=C(O1)C(O)=O	1207.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Methylfuran-2-carboxylic acid,1TMS,isomer #1	CC1=CC=C(C(=O)O[Si](C)(C)C)O1	1236.5	Semi standard non polar	33892256
5-Methylfuran-2-carboxylic acid,1TBDMS,isomer #1	CC1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)O1	1482.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Methylfuran-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zir-9400000000-ec9e1f01e611501a64f7	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Methylfuran-2-carboxylic acid GC-MS (1 TMS) - 70eV, Positive	splash10-0fn9-9400000000-ea18f44e5a746fa7789d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Methylfuran-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methylfuran-2-carboxylic acid 10V, Positive-QTOF	splash10-056r-0900000000-69619c92fb874511f375	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methylfuran-2-carboxylic acid 20V, Positive-QTOF	splash10-0a7i-5900000000-e13ac8a20c8f8a3eb0cc	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methylfuran-2-carboxylic acid 40V, Positive-QTOF	splash10-0ue9-9100000000-792e5d4a88142827bea5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methylfuran-2-carboxylic acid 10V, Negative-QTOF	splash10-004i-1900000000-127dfa6a117f83d6e7a1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methylfuran-2-carboxylic acid 20V, Negative-QTOF	splash10-057i-8900000000-9022fd2cc5efcc217748	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methylfuran-2-carboxylic acid 40V, Negative-QTOF	splash10-0f6t-9100000000-b4a105ba6787349272d9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methylfuran-2-carboxylic acid 10V, Negative-QTOF	splash10-001i-9200000000-c1b764323d99d44b5689	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methylfuran-2-carboxylic acid 20V, Negative-QTOF	splash10-01q9-9100000000-b49c087e95d01b21ccb6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methylfuran-2-carboxylic acid 40V, Negative-QTOF	splash10-01q9-9000000000-e234820b8821143795dd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methylfuran-2-carboxylic acid 10V, Positive-QTOF	splash10-003r-9500000000-d6226b3a9da390e35c64	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methylfuran-2-carboxylic acid 20V, Positive-QTOF	splash10-0f8i-9000000000-5224e35e79793f5a4df6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methylfuran-2-carboxylic acid 40V, Positive-QTOF	splash10-0udr-9000000000-c9d7e33e94724808ae4d	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	2338430	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74710

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 5-Methylfuran-2-carboxylic acid (HMDB0059735)

MOL for HMDB0059735 (5-Methylfuran-2-carboxylic acid)

3D MOL for HMDB0059735 (5-Methylfuran-2-carboxylic acid)

3D SDF for HMDB0059735 (5-Methylfuran-2-carboxylic acid)

3D-SDF for HMDB0059735 (5-Methylfuran-2-carboxylic acid)

PDB for HMDB0059735 (5-Methylfuran-2-carboxylic acid)

3D PDB for HMDB0059735 (5-Methylfuran-2-carboxylic acid)

SMILES for HMDB0059735 (5-Methylfuran-2-carboxylic acid)

INCHI for HMDB0059735 (5-Methylfuran-2-carboxylic acid)

Structure for HMDB0059735 (5-Methylfuran-2-carboxylic acid)

3D Structure for HMDB0059735 (5-Methylfuran-2-carboxylic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra