Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	1878
Common Name:	3-amino-isobutanoic acid
Systematic Name:	3-amino-3-methyl-propionic acid
RefMet Name:	3-Aminoisobutanoic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	103.0633 (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:	C4H9NO2
InChIKey:	QCHPKSFMDHPSNR-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:	Amino fatty acids [FA0110]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC(CN)C(=O)O
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	64956
LIPID MAPS ID:	LMFA01100054
CHEBI ID:	142590
HMDB ID:	HMDB0003911
KEGG ID:	C05145
Chemspider ID:	58481
METLIN ID:	5472
BMRB ID:	bmse000828
NP-MRD ID(NMR):	NP0000532
Plant Metabolite Hub(Pmhub):	MS000000350

Calculated physicochemical properties (?):

Heavy Atoms:	7
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	2
van der Waals Molecular volume:	103.70 Å3 molecule-1
Toplogical Polar Sufrace Area:	63.32 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	2
logP:	-0.05
Molar Refractivity:	26.34
Fraction sp3 Carbons:	0.75
sp3 Carbons:	3

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

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