Aspartic Acid - Metabolomics Workbench : Databases : RefMet

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RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0135905
RefMet name	Aspartic acid
Systematic name	(2S)-2-aminobutanedioic acid
Synonyms	PubChem Synonyms
Exact mass	133.037509 (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	C4H7NO4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37126 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
InChIKey	CKLJMWTZIZZHCS-REOHCLBHSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C([C@@H](C(=O)O)N)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 Aspartic 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 Aspartic acid
External Links
Pubchem CID	5960
ChEBI ID	22660
KEGG ID	C00049
HMDB ID	HMDB0000191
Chemspider ID	5745
MetaCyc ID	L-ASPARTATE
EPA CompTox	DTXCID90196663
Spectral data for Aspartic 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 Aspartic acid

Rxn ID	KEGG Reaction	Enzyme
R00355	L-Aspartate + 2-Oxoglutarate Oxaloacetate + L-Glutamate	L-Aspartate:2-oxoglutarate aminotransferase
R00357	L-Aspartate + H2O + Oxygen Oxaloacetate + Ammonia + Hydrogen peroxide	L-Aspartic acid:oxygen oxidoreductase (deaminating)
R00481	L-Aspartate + Oxygen Iminoaspartate + Hydrogen peroxide	L-aspartate:oxygen oxidoreductase
R00483	ATP + L-Aspartate + Ammonia AMP + Diphosphate + L-Asparagine	L-aspartate:ammonia ligase (AMP-forming)
R00485	L-Asparagine + H2O L-Aspartate + Ammonia	L-asparagine amidohydrolase
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
R00489	L-Aspartate beta-Alanine + CO2	L-aspartate 1-carboxy-lyase (beta-alanine-forming)
R00526	N-Formyl-L-aspartate + H2O Formate + L-Aspartate	N-Formyl-L-aspartate amidohydrolase
R00578	ATP + L-Aspartate + L-Glutamine + H2O AMP + Diphosphate + L-Asparagine + L-Glutamate	L-aspartate:L-glutamine amido-ligase (AMP-forming)
R01135	GTP + IMP + L-Aspartate GDP + Orthophosphate + N6-(1,2-Dicarboxyethyl)-AMP	IMP:L-aspartate ligase (GDP-forming)
R01397	Carbamoyl phosphate + L-Aspartate Orthophosphate + N-Carbamoyl-L-aspartate	carbamoyl-phosphate:L-aspartate carbamoyltransferase
R01954	ATP + L-Citrulline + L-Aspartate AMP + Diphosphate + N-(L-Arginino)succinate	L-Citrulline:L-aspartate ligase (AMP-forming)
R05577	tRNA(Asp) + L-Aspartate + ATP L-Aspartyl-tRNA(Asp) + Diphosphate + AMP	L-Aspartate:tRNA(Asp) ligase (AMP-forming)
R07407	L-Aspartate + NADP+ Iminoaspartate + NADPH + H+	L-aspartate:NADP+ oxidoreductase (deaminating)
R07410	L-Aspartate + NAD+ Iminoaspartate + NADH + H+	L-aspartate:NAD+ oxidoreductase (deaminating)

Table of KEGG human pathways containing Aspartic acid

Pathway ID	Human Pathway	# of reactions
hsa00250	Alanine, aspartate and glutamate metabolism	7
hsa01100	Metabolic pathways	4
hsa01240	Biosynthesis of cofactors	3
hsa01230	Biosynthesis of amino acids	3
hsa00220	Arginine biosynthesis	2
hsa00760	Nicotinate and nicotinamide metabolism	2
hsa00970	Aminoacyl-tRNA biosynthesis	1
hsa00770	Pantothenate and CoA biosynthesis	1
hsa01200	Carbon metabolism	1
hsa01210	2-Oxocarboxylic acid metabolism	1
hsa00410	beta-Alanine metabolism	1
hsa00340	Histidine metabolism	1

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