Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	41474
Common Name:	Phenylbutyrylglutamine
Systematic Name:	4-carbamoyl-2-(4-phenylbutanamido)butanoic acid
RefMet Name:	Phenylbutyrylglutamine
Synonyms:	[PubChem Synonyms]
Exact Mass:	292.1423 (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:	C15H20N2O4
InChIKey:	XKQKXKRCMAJADR-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:	Glutamine and derivatives [C0004315]
Massbank MS spectra:	View MS spectra
SMILES:	c1ccc(cc1)CCCC(=O)NC(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:	9943917
CHEBI ID:	165896
HMDB ID:	HMDB0011687
Chemspider ID:	8119529
Plant Metabolite Hub(Pmhub):	MS000015040

Calculated physicochemical properties (?):

Heavy Atoms:	21
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	9
van der Waals Molecular volume:	286.12 Å3 molecule-1
Toplogical Polar Sufrace Area:	109.49 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	4
logP:	1.13
Molar Refractivity:	77.89
Fraction sp3 Carbons:	0.40
sp3 Carbons:	6

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