Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37334
Common Name:	2-Furoic acid
Systematic Name:	furan-2-carboxylic acid
RefMet Name:	2-Furoic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	112.0160 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C5H4O3
InChIKey:	SMNDYUVBFMFKNZ-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Furans [C0000076]
ClassyFire subclass:	Furoic acid and derivatives [C0004758]
ClassyFire direct parent:	Furoic acids [C0001448]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1cc(C(=O)O)oc1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6919
CHEBI ID:	30845
HMDB ID:	HMDB0000617
KEGG ID:	C01546
Chemspider ID:	10251740
METLIN ID:	2266
BMRB ID:	bmse000330
NP-MRD ID(NMR):	NP0001107
Plant Metabolite Hub(Pmhub):	MS000006722

Calculated physicochemical properties (?):

Heavy Atoms:	8
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	1
van der Waals Molecular volume:	90.25 Å3 molecule-1
Toplogical Polar Sufrace Area:	50.44 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	3
logP:	0.98
Molar Refractivity:	25.67
Fraction sp3 Carbons:	0.00
sp3 Carbons:	0

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y