Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50258
Common Name:	N(alpha),N(alpha),N(alpha)-trimethyl-L-histidine
Systematic Name:	(2S)-3-(1H-imidazol-4-yl)-2-(trimethylammonio)propanoate
RefMet Name:	N(alpha),N(alpha),N(alpha)-Trimethyl-histidine
Synonyms:	(S)-alpha-Carboxy-N,N,N-trimethyl-1H-imidazole-4-ethanaminium hydroxide, inner salt; Hercynine; N(alpha),N(alpha),N(alpha)-trimethyl-L-histidine; Nalpha,Nalpha,Nalpha-Trimethyl-L-histidine [PubChem Synonyms]
Exact Mass:	197.1164 (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:	C9H15N3O2
InChIKey:	GPPYTCRVKHULJH-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:	Histidine and derivatives [C0004311]
SMILES:	C[N+](C)(C)[C@@H](Cc1c[nH]cn1)C(=O)[O-]
Studies:	Available studies (via RefMet name)

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PubChem CID:	5459798
CHEBI ID:	15781
MetaCyc ID:	NALPHANALPHANALPHA-TRIMETHYL-L-H

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