Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	1874
Common Name:	(S)-b-amino-isobutyric acid
Systematic Name:	2S-methyl-3-amino-propanoic acid
RefMet Name:	beta-Aminoisobutyric 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-VKHMYHEASA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:	Amino fatty acids [FA0110]
SMILES:	C[C@@H](CN)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:	439434
LIPID MAPS ID:	LMFA01100050
CHEBI ID:	33094
HMDB ID:	HMDB0002166
KEGG ID:	C03284
Chemspider ID:	388543
METLIN ID:	6520
MetaCyc ID:	CPD-466
Plant Metabolite Hub(Pmhub):	MS000000350

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