Metabolomics Structure Database

 
MW REGNO: 45777
Common Name:2-Furancarboxaldehyde
Systematic Name:furan-2-carbaldehyde
RefMet Name:2-Furancarboxaldehyde
Synonyms: [PubChem Synonyms]
Exact Mass:
96.0211 (neutral)    Calculate m/z:
Formula:C5H4O2
InChIKey:HYBBIBNJHNGZAN-UHFFFAOYSA-N
ClassyFire superclass:Organic oxygen compounds [C0004603]
ClassyFire class:Organooxygen compounds [C0000323]
ClassyFire subclass:Carbonyl compounds [C0001831]
ClassyFire direct parent:Aryl-aldehydes [C0003213]
Massbank MS spectra:View MS spectra
SMILES:c1cc(C=O)oc1
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:7362
CHEBI ID:34768
HMDB ID:HMDB0032914
KEGG ID:C14279
Chemspider ID:13863629
MetaCyc ID:CPD0-2357
Plant Metabolite Hub(Pmhub):MS000016346

Calculated physicochemical properties (?):

Heavy Atoms: 7  
Rings: 1  
Aromatic Rings: 1  
Rotatable Bonds: 1  
van der Waals Molecular volume: 81.46 Å3 molecule-1  
Toplogical Polar Sufrace Area: 30.21 Å2 molecule-1  
Hydrogen Bond Donors: 0  
Hydrogen Bond Acceptors: 2  
logP: 1.09  
Molar Refractivity: 24.10  
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

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