Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37490
Common Name:	1-Methylhistamine
Systematic Name:	2-(1-methyl-1H-imidazol-4-yl)ethan-1-amine
RefMet Name:	1-Methylhistamine
Synonyms:	[PubChem Synonyms]
Exact Mass:	125.0953 (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-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C6H11N3
InChIKey:	FHQDWPCFSJMNCT-UHFFFAOYSA-N
ClassyFire superclass:	Organic nitrogen compounds [C0004707]
ClassyFire class:	Organonitrogen compounds [C0000278]
ClassyFire subclass:	Amines [C0002449]
ClassyFire direct parent:	2-arylethylamines [C0004253]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	Cn1cc(CCN)nc1
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	3614
CHEBI ID:	29009
HMDB ID:	HMDB0000898
KEGG ID:	C05127
Chemspider ID:	3488
METLIN ID:	5854
MetaCyc ID:	N-METHYL-HISTAMINE
NP-MRD ID(NMR):	NP0000517
Plant Metabolite Hub(Pmhub):	MS000007710

Calculated physicochemical properties (?):

Heavy Atoms:	9
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	2
van der Waals Molecular volume:	116.82 Å3 molecule-1
Toplogical Polar Sufrace Area:	43.84 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	2
logP:	0.21
Molar Refractivity:	36.46
Fraction sp3 Carbons:	0.50
sp3 Carbons:	3

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y