Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51853
Common Name:	Isoglutamic acid
Systematic Name:	3-aminopentanedioic acid
RefMet Name:	Isoglutamic acid
Synonyms:	3-Aminoglutarate; 3-Aminoglutaric acid; beta-Aminoglutaric acid; beta-Glutamic acid [PubChem Synonyms]
Exact Mass:	147.0532 (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:	C5H9NO4
InChIKey:	BBJIPMIXTXKYLZ-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls
LIPID MAPS mainclass:	Fatty acids
LIPID MAPS subclass:	Dicarboxylic acids
Massbank MS spectra:	View MS spectra
SMILES:	C(C(CC(=O)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:	73064
CHEBI ID:	28791
Plant Metabolite Hub(Pmhub):	MS000018776

Calculated physicochemical properties (?):

Heavy Atoms:	10
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	4
van der Waals Molecular volume:	135.94 Å3 molecule-1
Toplogical Polar Sufrace Area:	100.62 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	4
logP:	-0.45
Molar Refractivity:	32.99
Fraction sp3 Carbons:	0.60
sp3 Carbons:	3

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