Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37897
Common Name:	3-Methylhistamine
Systematic Name:	2-(1-methyl-1H-imidazol-5-yl)ethan-1-amine
RefMet Name:	3-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:	CPAGZVLINCPJEH-UHFFFAOYSA-N
ClassyFire superclass:	Organic nitrogen compounds [C0004707]
ClassyFire class:	Organonitrogen compounds [C0000278]
ClassyFire subclass:	Amines [C0002449]
ClassyFire direct parent:	2-arylethylamines [C0004253]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	Cn1cncc1CCN
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	69520
CHEBI ID:	114444
HMDB ID:	HMDB0001861
Chemspider ID:	62725
METLIN ID:	6355
NP-MRD ID(NMR):	NP0000201
EPA CompTox DB:	DTXCID40137142
Plant Metabolite Hub(Pmhub):	MS000000188

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