Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38815
Common Name:	4-Hydroxyphenylacetylglutamine
Systematic Name:	2-[2-(4-hydroxyphenyl)acetamido]pentanedioic acid
RefMet Name:	4-Hydroxyphenylacetylglutamine
Synonyms:	[PubChem Synonyms]
Exact Mass:	281.0899 (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:	C13H15NO6
InChIKey:	CYRKYXZJUIBBJX-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:	Glutamic acid and derivatives [C0004323]
SMILES:	c1cc(ccc1CC(=O)NC(CCC(=O)O)C(=O)O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	440731
CHEBI ID:	28036
HMDB ID:	HMDB0006061
KEGG ID:	C05595
Chemspider ID:	389603
Plant Metabolite Hub(Pmhub):	MS000018788

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