Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	58530
Common Name:	4-(ethoxymethylene)-2-phenyloxazol-5-one
Systematic Name:	4-(ethoxymethylidene)-2-phenyl-1,3-oxazol-5(4H)-one
Synonyms:	2-phenyl-4-(ethoxymethylene)-5(4H)-oxazolone; 2-phenyl-4-ethoxymethylene-5(4H)-oxazolone; 2-phenyl-4-ethoxymethylene-5-oxazolone; 2-phenyl-oxazolone; 4-(ethoxymethylene)-2-phenyloxazol-5(4H)-one; 4-Ethoxymethylene-2-phenyl-2-oxazoline-5-one; 4-ethoxymethylene-2-phenyl-4H-1,3-oxazol-5-one; EtOX; OXA; PhOx; oxazolone; phOx; phenyl Ox; pxazolone [PubChem Synonyms]
Exact Mass:	217.0739 (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:	C12H11NO3
InChIKey:	SJHPCNCNNSSLPL-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Amino acids, peptides, and analogues [C0000013]
ClassyFire direct parent:	Alpha amino acids and derivatives [C0000060]
SMILES:	CCOC=C1C(=O)OC(=N1)c1ccccc1
Studies:	-

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External database links:

PubChem CID:	1712093
CHEBI ID:	53076
HMDB ID:	HMDB0252118

Calculated physicochemical properties (?):

Heavy Atoms:	16
Rings:	2
Aromatic Rings:	1
Rotatable Bonds:	3
van der Waals Molecular volume:	202.07 Å3 molecule-1
Toplogical Polar Sufrace Area:	49.96 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	4
logP:	2.15
Molar Refractivity:	59.27
Fraction sp3 Carbons:	0.17
sp3 Carbons:	2

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