Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38073
Common Name:	N-Carboxyethyl-g-aminobutyric acid
Systematic Name:	4-[(2-carboxyethyl)amino]butanoic acid
RefMet Name:	N-Carboxyethyl-gamma-aminobutyric acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	175.0845 (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:	C7H13NO4
InChIKey:	SRGQUICKDUQCKO-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls
LIPID MAPS mainclass:	Fatty acids
LIPID MAPS subclass:	Amino FA
SMILES:	OC(=O)CCCNCCC(O)=O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	2572
CHEBI ID:	138529
HMDB ID:	HMDB0002201
Chemspider ID:	2474
METLIN ID:	6542

Calculated physicochemical properties (?):

Heavy Atoms:	12
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	7
van der Waals Molecular volume:	170.54 Å3 molecule-1
Toplogical Polar Sufrace Area:	86.63 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	4
logP:	0.49
Molar Refractivity:	42.97
Fraction sp3 Carbons:	0.71
sp3 Carbons:	5

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