Metabolomics Structure Database

 
MW REGNO: 46445
Common Name:2-Furanmethanol
Systematic Name:furan-2-ylmethanol
RefMet Name:2-Furanmethanol
Synonyms: [PubChem Synonyms]
Exact Mass:
98.0368 (neutral)    Calculate m/z:
Formula:C5H6O2
InChIKey:XPFVYQJUAUNWIW-UHFFFAOYSA-N
ClassyFire superclass:Organoheterocyclic compounds [C0000002]
ClassyFire class:Heteroaromatic compounds [C0004144]
ClassyFire subclass:Heteroaromatic compounds [C0004144]
ClassyFire direct parent:Aromatic heteromonocyclic compounds
Massbank MS spectra:View MS spectra
SMILES:c1cc(CO)oc1
Studies:Available studies (via RefMet name)

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Calculated physicochemical properties (?):

Heavy Atoms: 7  
Rings: 1  
Aromatic Rings: 1  
Rotatable Bonds: 1  
van der Waals Molecular volume: 84.10 Å3 molecule-1  
Toplogical Polar Sufrace Area: 33.37 Å2 molecule-1  
Hydrogen Bond Donors: 1  
Hydrogen Bond Acceptors: 2  
logP: 0.77  
Molar Refractivity: 24.63  
Fraction sp3 Carbons: 0.20  
sp3 Carbons: 1  

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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