RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136005
RefMet name	N-Acetylaspartic acid
Systematic name	(2S)-2-acetamidobutanedioic acid
Synonyms	PubChem Synonyms
Exact mass	175.048074 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C6H9NO5	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37441 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1
InChIKey	OTCCIMWXFLJLIA-BYPYZUCNSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(=O)N[C@@H](CC(=O)O)C(=O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Amino acids
Distribution of N-Acetylaspartic acid in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting N-Acetylaspartic acid
External Links
Pubchem CID	65065
ChEBI ID	21547
KEGG ID	C01042
HMDB ID	HMDB0000812
Chemspider ID	58576
MetaCyc ID	CPD-420
EPA CompTox	DTXCID20811256
Spectral data for N-Acetylaspartic acid standards
BMRB ID(NMR)	View NMR spectra
NP-MRD ID(NMR)	View NMR spectra
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving N-Acetylaspartic acid

Rxn ID	KEGG Reaction	Enzyme
R00487	Acetyl-CoA + L-Aspartate <=> CoA + N-Acetyl-L-aspartate	acetyl-CoA:L-aspartate N-acetyltransferase
R00488	N-Acetyl-L-aspartate + H2O <=> Acetate + L-Aspartate	N-Acetyl-L-aspartate amidohydrolase
R10678	ATP + N-Acetyl-L-aspartate + L-Glutamate <=> ADP + Orthophosphate + N-Acetylaspartylglutamate	N-acetyl-L-aspartate:L-glutamate ligase (ADP, N-acetyl-L-aspartyl-L-glutamate-forming)
R10687	N-Acetylaspartylglutamate + H2O <=> N-Acetyl-L-aspartate + L-Glutamate	N-Acetylaspartylglutamate + H2O <=> N-Acetyl-L-aspartate + L-Glutamate

Table of KEGG human pathways containing N-Acetylaspartic acid

Pathway ID	Human Pathway	# of reactions
hsa00250	Alanine, aspartate and glutamate metabolism	4