RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0135956
RefMet name	3-Methylhistidine
Systematic name	(2S)-2-amino-3-(1-methyl-1H-imidazol-5-yl)propanoic acid
Synonyms	PubChem Synonyms
Exact mass	169.085127 (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	C7H11N3O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37269 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1
InChIKey	JDHILDINMRGULE-LURJTMIESA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	Cn1cncc1C[C@@H](C(=O)O)N 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 3-Methylhistidine 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 3-Methylhistidine
External Links
Pubchem CID	64969
ChEBI ID	27596
KEGG ID	C01152
HMDB ID	HMDB0000479
Chemspider ID	58494
PhytoHub DB	PHUB002342
Spectral data for 3-Methylhistidine 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 3-Methylhistidine

Rxn ID	KEGG Reaction	Enzyme
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)

Table of KEGG human pathways containing 3-Methylhistidine

Pathway ID	Human Pathway	# of reactions
hsa00410	beta-Alanine metabolism	2
hsa00340	Histidine metabolism	1