Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	55043
Common Name:	2-nitrofuran
Systematic Name:	2-nitrofuran
RefMet Name:	2-Nitrofuran
Synonyms:	5-Nitrofuran; AI3-23606; Nitrofuran [PubChem Synonyms]
Exact Mass:	113.0113 (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:	C4H3NO3
InChIKey:	FUBFWTUFPGFHOJ-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Furans [C0000076]
ClassyFire subclass:	Nitrofurans [C0000194]
ClassyFire direct parent:	Nitrofurans [C0000194]
SMILES:	c1cc([N+](=O)[O-])oc1
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	11865
CHEBI ID:	34890
HMDB ID:	HMDB0245258
Plant Metabolite Hub(Pmhub):	MS000023712

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