Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	78545
Common Name:	N-Acetyl-3-methylhistidine
Systematic Name:	(2S)-2-acetamido-3-(3-methylimidazol-4-yl)propanoic acid
RefMet Name:	N-Acetyl-3-methylhistidine
Synonyms:	N-acetyl-3-methyl-L-histidine [PubChem Synonyms]
Exact Mass:	211.0957 (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:	C9H13N3O3
InChIKey:	FKTXRTPBUWLETL-QMMMGPOBSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Amino acids, peptides, and analogues [C0000013]
ClassyFire direct parent:	Amino acids and derivatives [C0000347]
SMILES:	CC(=O)N[C@@H](Cc1cncn1C)C(=O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	193270
CHEBI ID:	133183
HMDB ID:	HMDB0240341
Chemspider ID:	167717

Calculated physicochemical properties:

No data available

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