Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42943
Common Name:	Furazolidone
Systematic Name:	3-{[(5-nitrofuran-2-yl)methylidene]amino}-1,3-oxazolidin-2-one
RefMet Name:	Furazolidone
Synonyms:	[PubChem Synonyms]
Exact Mass:	225.0386 (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:	C8H7N3O5
InChIKey:	PLHJDBGFXBMTGZ-WEVVVXLNSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Furans
ClassyFire subclass:	Nitrofurans
ClassyFire direct parent:	Nitrofurans
SMILES:	c1cc([N+](=O)[O-])oc1/C=N/N1CCOC1=O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	5323714
CHEBI ID:	5195
HMDB ID:	HMDB0014752
KEGG ID:	C07999
Chemspider ID:	4481255
EPA CompTox DB:	DTXCID2021997
Plant Metabolite Hub(Pmhub):	MS000000589

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.