Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38174
Common Name:	Oxolan-3-one
Systematic Name:	oxolan-3-one
RefMet Name:	Oxolan-3-one
Synonyms:	[PubChem Synonyms]
Exact Mass:	86.0368 (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:	C4H6O2
InChIKey:	JLPJFSCQKHRSQR-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Dihydrofurans [C0001983]
ClassyFire subclass:	Furanones [C0001982]
ClassyFire direct parent:	Furanones [C0001982]
SMILES:	C1COCC1=O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	529392
CHEBI ID:	166530
HMDB ID:	HMDB0002523
Chemspider ID:	461367
METLIN ID:	6710

Calculated physicochemical properties (?):

Heavy Atoms:	6
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	0
van der Waals Molecular volume:	80.34 Å3 molecule-1
Toplogical Polar Sufrace Area:	28.37 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	2
logP:	0.55
Molar Refractivity:	21.42
Fraction sp3 Carbons:	0.75
sp3 Carbons:	3

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