Bovine Metabolome Database: Showing metabocard for 2-Furoic acid (BMDB0000617)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-09-30 22:33:38 UTC

Update Date

2020-05-05 18:39:48 UTC

BMDB ID

BMDB0000617

Secondary Accession Numbers

BMDB00617

Metabolite Identification

Common Name

2-Furoic acid

Description

2-Furoic acid, also known as a-furoate or alpha-furoic 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. 2-Furoic acid exists in all living organisms, ranging from bacteria to humans. Based on a literature review a significant number of articles have been published on 2-Furoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Carboxyfuran	ChEBI
2-Furancarboxylic acid	ChEBI
2-Furanoic acid	ChEBI
Acide 2-furoique	ChEBI
Acido 2-furoico	ChEBI
alpha-Furancarboxylic acid	ChEBI
alpha-Furoic acid	ChEBI
Furan-2-carbonsaeure	ChEBI
Pyromucic acid	ChEBI
2-Furancarboxylate	Generator
2-Furanoate	Generator
a-Furancarboxylate	Generator
a-Furancarboxylic acid	Generator
alpha-Furancarboxylate	Generator
Α-furancarboxylate	Generator
Α-furancarboxylic acid	Generator
a-Furoate	Generator
a-Furoic acid	Generator
alpha-Furoate	Generator
Α-furoate	Generator
Α-furoic acid	Generator
Pyromucate	Generator
2-Furoate	Generator
b-Furancarboxylate	HMDB
b-Furancarboxylic acid	HMDB
b-Furoate	HMDB
b-Furoic acid	HMDB
beta-Furancarboxylate	HMDB
beta-Furancarboxylic acid	HMDB
beta-Furoate	HMDB
beta-Furoic acid	HMDB
Furancarboxylate	HMDB
Furancarboxylic acid	HMDB
Furoate	HMDB
Furoic acid	HMDB
Furan-3-carboxylic	HMDB
2-Furoic acid, sodium salt	HMDB
Furan-2-ylacetate	HMDB
Furan-2-carboxylate	HMDB
Furan-2-carboxylic acid	HMDB
2-Furoic acid	KEGG

Chemical Formula

C₅H₄O₃

Average Molecular Weight

112.0835

Monoisotopic Molecular Weight

112.016043994

IUPAC Name

furan-2-carboxylic acid

Traditional Name

furoic acid

CAS Registry Number

88-14-2

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 Key

SMNDYUVBFMFKNZ-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

furoic acid (CHEBI:30845 )

Ontology

Status

Detected but not Quantified

Origin

Endogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Not Available

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	133.5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	37.1 mg/mL at 15 °C	Not Available
LogP	0.64	POMONA (1987)

Predicted Properties

Property	Value	Source
logP	0.98	ALOGPS
logP	0.69	ChemAxon
logS	-0.62	ALOGPS
pKa (Strongest Acidic)	-6.5	ChemAxon
pKa (Strongest Basic)	6.41	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	25.71 m³·mol⁻¹	ChemAxon
Polarizability	9.8 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key
GC-MS	GC-MS Spectrum - GC-MS (1 TMS)	splash10-004i-2900000000-0a68833fc4193e1f8ced	View in MoNA
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-004i-2900000000-0a68833fc4193e1f8ced	View in MoNA
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-004j-4900000000-ea5ecbab959d0d5c46f2	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-01p6-9200000000-29936ed9a6e09458beeb	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00ds-9200000000-deea8b11e937a3c9a0b6	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	View in JSpectraViewer
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Negative (Annotated)	splash10-014i-9000000000-29104923ddd1637492b6	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Negative (Annotated)	splash10-014i-9000000000-f5839ae3e2498c8ed422	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Negative (Annotated)	splash10-014m-9000000000-add36932dee552c27460	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative	splash10-03di-3900000000-1400c95fd6fa180f3477	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative	splash10-014i-9000000000-3ef00380e59fd05e13d7	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative	splash10-014i-9000000000-793fd8d927620ba879c4	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negative	splash10-00kb-9000000000-41d0eb8e5d92a9c18133	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negative	splash10-0002-9000000000-b316782c64a0bd01cfa4	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-03di-3900000000-1400c95fd6fa180f3477	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-014i-9000000000-3ef00380e59fd05e13d7	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-014i-9000000000-793fd8d927620ba879c4	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-00kb-9000000000-41d0eb8e5d92a9c18133	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0002-9000000000-b316782c64a0bd01cfa4	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - QqQ 4V, positive	splash10-03di-0900000000-e56f9404be174f693636	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - QqQ 8V, positive	splash10-03di-4900000000-d5a109e334b699d07fd4	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - QqQ 12V, positive	splash10-0002-9200000000-5ffc1a1c60bdd1e1607f	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - QqQ 16V, positive	splash10-0002-9000000000-c8b314b1b859572c9810	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - QqQ 20V, positive	splash10-0002-9000000000-557bd61baaf69da1bbf3	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - QqQ 12V, positive	splash10-0002-9000000000-dc124ecf6a6750677b10	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03dj-8900000000-0e807897f25b2ae739ec	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01ot-9400000000-a38fb6802bc09c6a697f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uy1-9000000000-88ac4d1b946f0141be71	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-1900000000-23013259dcdc1acd4316	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03xr-9600000000-197797d0dbb1a04c891c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kr-9000000000-b09281ae3a89c2ed52ed	View in MoNA
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	Not Available	View in JSpectraViewer

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Mammary Gland

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Mammary Gland	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	PMID: 31873721	details
Mammary Gland	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	PMID: 31873721	details

Abnormal Concentrations

Not Available

External Links

HMDB ID

HMDB0000617

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

2-Furoic_acid

METLIN ID

2266

PubChem Compound

6919

PDB ID

Not Available

ChEBI ID

30845

References

Synthesis Reference

Hurd, 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)

Not Available

General References

Not Available

Showing metabocard for 2-Furoic acid (BMDB0000617)

Structure for BMDB0000617 (2-Furoic acid)