RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0027165
RefMet name	N-Acetyl-Asp-Glu
Systematic name	2-(3-carboxy-2-acetamidopropanamido)pentanedioic acid
Synonyms	PubChem Synonyms
Exact mass	304.090668 (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	C11H16N2O8	View other entries in RefMet with this formula
Molecular descriptors
Molfile	67852 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C11H16N2O8/c1-5(14)12-7(4-9(17)18)10(19)13-6(11(20)21)2-3-8(15)16/h6-7H,2-4H2,1H3,(H,12,14)(H,13,19)(H,15,16)(H,17,18)(H, 20,21)/t6-,7+/m0/s1
InChIKey	OPVPGKGADVGKTG-NKWVEPMBSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=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	Dipeptides
Distribution of N-Acetyl-Asp-Glu 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-Acetyl-Asp-Glu
External Links
Pubchem CID	71120
ChEBI ID	191259
KEGG ID	C12270
HMDB ID	HMDB0001067
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-Acetyl-Asp-Glu

Rxn ID	KEGG Reaction	Enzyme
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
R10688	N-Acetylaspartylglutamylglutamate + H2O <=> N-Acetylaspartylglutamate + L-Glutamate	N-Acetylaspartylglutamylglutamate + H2O <=> N-Acetylaspartylglutamate + L-Glutamate
R10693	ATP + N-Acetylaspartylglutamate + L-Glutamate <=> ADP + Orthophosphate + N-Acetylaspartylglutamylglutamate	N-acetyl-L-aspartyl-L-glutamate:L-glutamate ligase (ADP, N-acetyl-L-aspartyl-L-glutamyl-L-glutamate-forming)

Table of KEGG human pathways containing N-Acetyl-Asp-Glu

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