Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37323
Common Name:	Glutarylglycine
Systematic Name:	4-[(carboxymethyl)carbamoyl]butanoic acid
RefMet Name:	Glutarylglycine
Synonyms:	[PubChem Synonyms]
Exact Mass:	189.0637 (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:	C7H11NO5
InChIKey:	NBLKTRLPZFCMJG-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:	N-acyl-alpha amino acids [C0002402]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C(CC(=O)NCC(=O)O)CC(=O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	23592950
CHEBI ID:	165861
HMDB ID:	HMDB0000590
Chemspider ID:	19712034
METLIN ID:	5569
NP-MRD ID(NMR):	NP0001328

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