Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37252
Common Name:	3-Furoic acid
Systematic Name:	furan-3-carboxylic acid
RefMet Name:	3-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:	IHCCAYCGZOLTEU-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Furans [C0000076]
ClassyFire subclass:	Furoic acid and derivatives [C0004758]
ClassyFire direct parent:	Furoic acids [C0001448]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1cocc1C(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	10268
CHEBI ID:	30846
HMDB ID:	HMDB0000444
Chemspider ID:	9849
METLIN ID:	5433
BMRB ID:	bmse000842
NP-MRD ID(NMR):	NP0000220
EPA CompTox DB:	DTXCID10120102
Plant Metabolite Hub(Pmhub):	MS000006721

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