RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0135986
RefMet name	Homocarnosine
Systematic name	(2S)-2-(4-aminobutanamido)-3-(1H-imidazol-4-yl)propanoic acid
Synonyms	PubChem Synonyms
Exact mass	240.122241 (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	C10H16N4O3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37403 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C10H16N4O3/c11-3-1-2-9(15)14-8(10(16)17)4-7-5-12-6-13-7/h5-6,8H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)/t8-/m0/s1
InChIKey	CCLQKVKJOGVQLU-QMMMGPOBSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C(CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)CN 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 Homocarnosine 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 Homocarnosine
External Links
Pubchem CID	10243361
ChEBI ID	28050
KEGG ID	C00884
HMDB ID	HMDB0000745
Chemspider ID	8418848
MetaCyc ID	CPD-12185
Spectral data for Homocarnosine standards
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 Homocarnosine

Rxn ID	KEGG Reaction	Enzyme
R01991	ATP + L-Histidine + 4-Aminobutanoate <=> ADP + Orthophosphate + Homocarnosine	L-histidine:4-aminobutanoate ligase (ADP-forming)
R01992	Homocarnosine + H2O <=> 4-Aminobutanoate + L-Histidine	alpha-Aminobutyryl histidine hydrolase

Table of KEGG human pathways containing Homocarnosine

Pathway ID	Human Pathway	# of reactions
hsa00330	Arginine and proline metabolism	2