Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37114
Common Name:	L-Asparagine
Systematic Name:	(2S)-2-amino-3-carbamoylpropanoic acid
RefMet Name:	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-REOHCLBHSA-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]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C([C@@H](C(=O)O)N)C(=O)N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6267
CHEBI ID:	17196
HMDB ID:	HMDB0000168
KEGG ID:	C00152
Chemspider ID:	6031
METLIN ID:	14
BMRB ID:	bmse000912
MetaCyc ID:	ASN
NP-MRD ID(NMR):	NP0000653
EPA CompTox DB:	DTXCID90197276
Plant Metabolite Hub(Pmhub):	MS000000286

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