Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	71675
Common Name:	1-Methylhistidine
Systematic Name:	(2S)-2-ammonio-3-(1-methylimidazol-4-yl)propionate
RefMet Name:	1-Methylhistidine
Synonyms:	1-Methy-L-lhistidine [PubChem Synonyms]
Exact Mass:	169.0851 (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:	C7H11N3O2
InChIKey:	BRMWTNUJHUMWMS-LURJTMIESA-N
ClassyFire superclass:	Organic acids
ClassyFire subclass:	Amino acids and peptides
ClassyFire direct parent:	Amino acids
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	Cn1cc(C[C@@H](C(=O)O)N)nc1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	92105
CHEBI ID:	50599
HMDB ID:	HMDB0000001
KEGG ID:	C01152
NP-MRD ID(NMR):	NP0000539
EPA CompTox DB:	DTXCID00219392
Plant Metabolite Hub(Pmhub):	MS000000113

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