RefMet Compound Details

MW structure	37037 (View MW Metabolite Database details)
RefMet name	Carnosine
Systematic name	(2S)-2-(3-aminopropanamido)-3-(1H-imidazol-5-yl)propanoic acid
SMILES	C(CN)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	226.106591 (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	C9H14N4O3	View other entries in RefMet with this formula
InChI	InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1
InChIKey	CQOVPNPJLQNMDC-ZETCQYMHSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Dipeptides
Pubchem CID	439224
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Carnosine

Rxn ID	KEGG Reaction	Enzyme
R01164	ATP + L-Histidine + beta-Alanine <=> ADP + Orthophosphate + Carnosine	L-histidine:beta-alanine ligase (ADP-forming)
R01166	Carnosine + H2O <=> beta-Alanine + L-Histidine	Nalpha-(beta-alanyl)-L-histidine hydrolase
R02144	S-Adenosyl-L-methionine + Carnosine <=> S-Adenosyl-L-homocysteine + beta-Alanyl-N(pi)-methyl-L-histidine	S-adenosyl-L-methionine:carnosine N-methyltransferase

Table of KEGG human pathways containing Carnosine

Pathway ID	Human Pathway	# of reactions
hsa00340	Histidine metabolism	3
hsa00410	beta-Alanine metabolism	2