Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37441
Common Name:	N-Acetyl-L-aspartic acid
Systematic Name:	(2S)-2-acetamidobutanedioic acid
RefMet Name:	N-Acetylaspartic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	175.0481 (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:	C6H9NO5
InChIKey:	OTCCIMWXFLJLIA-BYPYZUCNSA-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:	Aspartic acid and derivatives [C0004317]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC(=O)N[C@@H](CC(=O)O)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:	65065
CHEBI ID:	21547
HMDB ID:	HMDB0000812
KEGG ID:	C01042
Chemspider ID:	58576
METLIN ID:	5776
BMRB ID:	bmse000423
MetaCyc ID:	CPD-420
NP-MRD ID(NMR):	NP0000081
EPA CompTox DB:	DTXCID20811256
Plant Metabolite Hub(Pmhub):	MS000000984

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