RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0135724
RefMet name	Asparagine
Systematic name	(2S)-2-amino-3-carbamoylpropanoic acid
Synonyms	PubChem Synonyms
Exact mass	132.053493 (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	C4H8N2O3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37114 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1
InChIKey	DCXYFEDJOCDNAF-REOHCLBHSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C([C@@H](C(=O)O)N)C(=O)N 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 Asparagine 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 Asparagine
External Links
Pubchem CID	6267
ChEBI ID	22653
KEGG ID	C00152
HMDB ID	HMDB0000168
Chemspider ID	6031
MetaCyc ID	ASN
EPA CompTox	DTXCID90197276
Spectral data for Asparagine 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 Asparagine

Rxn ID	KEGG Reaction	Enzyme
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
R00578	ATP + L-Aspartate + L-Glutamine + H2O <=> AMP + Diphosphate + L-Asparagine + L-Glutamate	L-aspartate:L-glutamine amido-ligase (AMP-forming)
R03648	ATP + L-Asparagine + tRNA(Asn) <=> AMP + Diphosphate + L-Asparaginyl-tRNA(Asn)	L-Asparagine:tRNA(Asn) ligase (AMP-forming)

Table of KEGG human pathways containing Asparagine

Pathway ID	Human Pathway	# of reactions
hsa00250	Alanine, aspartate and glutamate metabolism	2
hsa00970	Aminoacyl-tRNA biosynthesis	1
hsa01100	Metabolic pathways	1
hsa01230	Biosynthesis of amino acids	1