Metabolomics Structure Database

 
MW REGNO: 45434
Common Name:4-Hydroxy-2-butenoic acid gamma-lactone
Systematic Name:2,5-dihydrofuran-2-one
RefMet Name:4-Hydroxy-2-butenoic acid gamma-lactone
Synonyms: [PubChem Synonyms]
Exact Mass:
84.0211 (neutral)    Calculate m/z:
Formula:C4H4O2
InChIKey:VIHAEDVKXSOUAT-UHFFFAOYSA-N
ClassyFire superclass:Organoheterocyclic compounds [C0000002]
ClassyFire class:Dihydrofurans [C0001983]
ClassyFire subclass:Furanones [C0001982]
ClassyFire direct parent:Butenolides [C0002223]
SMILES:C1=CC(=O)OC1
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:10341
CHEBI ID:38118
HMDB ID:HMDB0032330
KEGG ID:C17601
Chemspider ID:9917
Plant Metabolite Hub(Pmhub):MS000025930

Calculated physicochemical properties (?):

Heavy Atoms: 6  
Rings: 1  
Aromatic Rings: 0  
Rotatable Bonds: 0  
van der Waals Molecular volume: 77.70 Å3 molecule-1  
Toplogical Polar Sufrace Area: 28.37 Å2 molecule-1  
Hydrogen Bond Donors: 0  
Hydrogen Bond Acceptors: 2  
logP: 0.38  
Molar Refractivity: 20.59  
Fraction sp3 Carbons: 0.25  
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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