Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38153
Common Name:	N-Methyl-D-aspartic acid
Systematic Name:	(2R)-2-(methylamino)butanedioic acid
RefMet Name:	N-Methyl-D-aspartic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	147.0532 (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:	C5H9NO4
InChIKey:	HOKKHZGPKSLGJE-GSVOUGTGSA-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]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CN[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:	22880
CHEBI ID:	31882
HMDB ID:	HMDB0002393
KEGG ID:	C12269
Chemspider ID:	21436
METLIN ID:	6662
MetaCyc ID:	CPD-10705
NP-MRD ID(NMR):	NP0000151
EPA CompTox DB:	DTXCID30209721
Plant Metabolite Hub(Pmhub):	MS000000440

Calculated physicochemical properties (?):

Heavy Atoms:	10
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	4
van der Waals Molecular volume:	135.94 Å3 molecule-1
Toplogical Polar Sufrace Area:	86.63 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	4
logP:	-0.58
Molar Refractivity:	33.25
Fraction sp3 Carbons:	0.60
sp3 Carbons:	3

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