Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38867
Common Name:	Alpha-N-Phenylacetyl-L-glutamine
Systematic Name:	(2S)-4-carbamoyl-2-(2-phenylacetamido)butanoic acid
RefMet Name:	alpha-N-Phenylacetylglutamine
Synonyms:	[PubChem Synonyms]
Exact Mass:	264.1110 (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:	C13H16N2O4
InChIKey:	JFLIEFSWGNOPJJ-JTQLQIEISA-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:	Glutamine and derivatives [C0004315]
SMILES:	c1ccc(cc1)CC(=O)N[C@@H](CCC(=O)N)C(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	92258
CHEBI ID:	17884
HMDB ID:	HMDB0006344
KEGG ID:	C04148
Chemspider ID:	83292
Plant Metabolite Hub(Pmhub):	MS000007246

Calculated physicochemical properties (?):

Heavy Atoms:	19
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	7
van der Waals Molecular volume:	251.52 Å3 molecule-1
Toplogical Polar Sufrace Area:	109.49 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	4
logP:	0.35
Molar Refractivity:	68.65
Fraction sp3 Carbons:	0.31
sp3 Carbons:	4

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

REACTOME pathways containing this metabolite

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