RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0135868
RefMet name	Carnosine
Systematic name	(2S)-2-(3-aminopropanamido)-3-(1H-imidazol-5-yl)propanoic acid
Synonyms	PubChem Synonyms
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
Molecular descriptors
Molfile	37037 (Download molfile/View MW Metabolite Database details)
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
SMILES	C(CN)C(=O)N[C@@H](Cc1c[nH]cn1)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 Carnosine 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 Carnosine
External Links
Pubchem CID	439224
ChEBI ID	15727
KEGG ID	C00386
HMDB ID	HMDB0000033
Chemspider ID	388363
MetaCyc ID	CARNOSINE
Spectral data for Carnosine 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 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