Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	46206
Common Name:	D-Asparagine
Systematic Name:	(2R)-2-amino-3-carbamoylpropanoic acid
RefMet Name:	D-Asparagine
Synonyms:	[PubChem Synonyms]
Exact Mass:	132.0535 (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:	C4H8N2O3
InChIKey:	DCXYFEDJOCDNAF-UWTATZPHSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Amino acids, peptides, and analogues [C0000013]
ClassyFire direct parent:	Asparagine and derivatives [C0004312]
SMILES:	C([C@H](C(=O)O)N)C(=O)N
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	439600
CHEBI ID:	28159
HMDB ID:	HMDB0033780
KEGG ID:	C01905
Chemspider ID:	388679
MetaCyc ID:	CPD-3633
EPA CompTox DB:	DTXCID90197276

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