RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0042954
RefMet name	beta-Alanyl-L-arginine
Systematic name	(2S)-2-(3-aminopropanoylamino)-5-guanidino-pentanoic acid
Synonyms	PubChem Synonyms
Exact mass	245.148790 (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	C9H19N5O3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	78642 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C9H19N5O3/c10-4-3-7(15)14-6(8(16)17)2-1-5-13-9(11)12/h6H,1-5,10H2,(H,14,15)(H,16,17)(H4,11,12,13)/t6-/m0/s1
InChIKey	DLRGFJGVZXSSTP-LURJTMIESA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C(C[C@@H](C(=O)O)NC(=O)CCN)CN=C(N)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	Dipeptides
Distribution of beta-Alanyl-L-arginine 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 beta-Alanyl-L-arginine
External Links
Pubchem CID	440637
ChEBI ID	28712
KEGG ID	C05340
HMDB ID	HMDB0060441
Chemspider ID	389522
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 beta-Alanyl-L-arginine

Rxn ID	KEGG Reaction	Enzyme
R00912	ATP + L-Arginine + beta-Alanine <=> ADP + Orthophosphate + beta-Alanyl-L-arginine	L-arginine:beta-alanine ligase (ADP-forming)
R03935	beta-Alanyl-L-arginine + H2O <=> beta-Alanine + Amino acid(Arg-)	beta-Alanyl-L-arginine hydrolase

Table of KEGG human pathways containing beta-Alanyl-L-arginine

Pathway ID	Human Pathway	# of reactions
hsa00410	beta-Alanine metabolism	1
hsa01100	Metabolic pathways	1