RefMet Compound Details

MW structure	37403 (View MW Metabolite Database details)
RefMet name	Homocarnosine
Systematic name	(2S)-2-(4-aminobutanamido)-3-(1H-imidazol-4-yl)propanoic acid
SMILES	C(CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)CN   Run Tanimoto similarity search (with similarity coefficient >=0.6)
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
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
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Amino acids
Pubchem CID	10243361
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