RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0135907
RefMet name	Anserine
Systematic name	(2S)-2-(3-aminopropanamido)-3-(1-methyl-1H-imidazol-5-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	37129 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1
InChIKey	MYYIAHXIVFADCU-QMMMGPOBSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	Cn1cncc1C[C@@H](C(=O)O)NC(=O)CCN 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 Anserine 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 Anserine
External Links
Pubchem CID	112072
ChEBI ID	18323
KEGG ID	C01262
HMDB ID	HMDB0000194
Chemspider ID	100482
MetaCyc ID	CPD-401
Spectral data for Anserine 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 Anserine

Rxn ID	KEGG Reaction	Enzyme
R02144	S-Adenosyl-L-methionine + Carnosine <=> S-Adenosyl-L-homocysteine + beta-Alanyl-N(pi)-methyl-L-histidine	S-adenosyl-L-methionine:carnosine N-methyltransferase
R03286	ATP + N(pi)-Methyl-L-histidine + beta-Alanine <=> ADP + Orthophosphate + beta-Alanyl-N(pi)-methyl-L-histidine	N(pi)-methyl-L-histidine:beta-alanine ligase (ADP-forming)
R03288	beta-Alanyl-N(pi)-methyl-L-histidine + H2O <=> beta-Alanine + N(pi)-Methyl-L-histidine	beta-alanyl-N(pi)-methyl-L-histidine hydrolase

Table of KEGG human pathways containing Anserine

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