RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0156068
RefMet name	3-Methylhistamine
Systematic name	2-(1-methyl-1H-imidazol-5-yl)ethan-1-amine
Synonyms	PubChem Synonyms
Exact mass	125.095297 (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	C6H11N3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37897 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C6H11N3/c1-9-5-8-4-6(9)2-3-7/h4-5H,2-3,7H2,1H3
InChIKey	CPAGZVLINCPJEH-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	Cn1cncc1CCN Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic nitrogen compounds
Main Class	Amines
Sub Class	Aralkylamines
Distribution of 3-Methylhistamine 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-Methylhistamine
External Links
Pubchem CID	69520
ChEBI ID	29009
KEGG ID	C05127
HMDB ID	HMDB0001861
Chemspider ID	62725
EPA CompTox	DTXCID40137142
Spectral data for 3-Methylhistamine standards
NP-MRD ID(NMR)	View NMR 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-Methylhistamine

Rxn ID	KEGG Reaction	Enzyme
R02155	S-Adenosyl-L-methionine + Histamine <=> S-Adenosyl-L-homocysteine + N-Methylhistamine	S-Adenosyl-L-methionine:histamine N-tele-methyltransferase
R04674	N-Methylhistamine + H2O + Oxygen <=> Methylimidazole acetaldehyde + Ammonia + Hydrogen peroxide	N-methylhistamine:oxygen oxidoreductase (deaminating)

Table of KEGG human pathways containing 3-Methylhistamine

Pathway ID	Human Pathway	# of reactions
hsa00340	Histidine metabolism	2