Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	201171
Common Name:	beta-Aspartylalanine
Systematic Name:	(2S)-2-amino-4-[[(1S)-1-carboxyethyl]amino]-4-oxo-butanoic acid
RefMet Name:	beta-Aspartylalanine
Synonyms:	L-beta-Aspartyl-L-alanine; beta-Asp-Ala [PubChem Synonyms]
Exact Mass:	204.0746 (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:	C7H12N2O5
InChIKey:	ARSVRKCVNFIICJ-IMJSIDKUSA-N
ClassyFire superclass:	Organic acids and derivatives
ClassyFire class:	Peptidomimetics
ClassyFire subclass:	Hybrid peptides
ClassyFire direct parent:	Hybrid peptides
SMILES:	C[C@@H](C(=O)O)NC(=O)C[C@@H](C(=O)O)N
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	5488226
CHEBI ID:	193747
HMDB ID:	HMDB0011162
Chemspider ID:	4589730

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