Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	46497
Common Name:	5-Hydroxymethyl-2-furancarboxaldehyde
Systematic Name:	5-(hydroxymethyl)furan-2-carbaldehyde
RefMet Name:	5-Hydroxymethyl-2-furancarboxaldehyde
Synonyms:	[PubChem Synonyms]
Exact Mass:	126.0317 (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:	C6H6O3
InChIKey:	NOEGNKMFWQHSLB-UHFFFAOYSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbonyl compounds [C0001831]
ClassyFire direct parent:	Aryl-aldehydes [C0003213]
MoNA MS spectra:	View MS spectra
SMILES:	c1cc(CO)oc1C=O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	237332
CHEBI ID:	412516
HMDB ID:	HMDB0034355
KEGG ID:	C11101
Chemspider ID:	207215
MetaCyc ID:	CPD-11572
Natural Products Atlas ID:	NP000322
Plant Metabolite Hub(Pmhub):	MS000022119

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