Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	206796
Common Name:	Hydroxybutyrylglycine
Systematic Name:	2-(4-hydroxybutanoylamino)acetic acid
RefMet Name:	4-Hydroxybutyroylglycine
Synonyms:	N-(4-Hydroxy-1-oxobutyl)glycine [PubChem Synonyms]
Exact Mass:	161.0688 (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:	C6H11NO4
InChIKey:	WABAQBDHJGJDEH-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives
ClassyFire class:	Carboxylic acids and derivatives
ClassyFire subclass:	Amino acids, peptides, and analogues
ClassyFire direct parent:	N-acyl-alpha amino acids
SMILES:	C(CC(=O)NCC(=O)O)CO
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	9807500
CHEBI ID:	193696
HMDB ID:	HMDB0094716
Chemspider ID:	7983259

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