Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37789
Common Name:	3-Hydroxy-N6,N6,N6-trimethyl-L-lysine
Systematic Name:	[(5S)-5-amino-5-carboxy-4-hydroxypentyl]trimethylazanium
RefMet Name:	3-Hydroxy-N6,N6,N6-trimethyl-lysine
Synonyms:	[PubChem Synonyms]
Exact Mass:	205.1552 (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:	C9H21N2O3
InChIKey:	ZRJHLGYVUCPZNH-MQWKRIRWSA-O
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:	Alpha amino acids [C0002404]
SMILES:	C[N+](C)(C)CCCC([C@@H](C(=O)O)N)O
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:	439460
CHEBI ID:	15786
HMDB ID:	HMDB0001422
KEGG ID:	C01259
Chemspider ID:	388565
METLIN ID:	6234
MetaCyc ID:	3-HYDROXY-N6N6N6-TRIMETHYL-L-LYSINE
Plant Metabolite Hub(Pmhub):	MS000017176

Calculated physicochemical properties (?):

Heavy Atoms:	14
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	6
van der Waals Molecular volume:	211.31 Å3 molecule-1
Toplogical Polar Sufrace Area:	83.55 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	4
logP:	0.10
Molar Refractivity:	55.27
Fraction sp3 Carbons:	0.89
sp3 Carbons:	8

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

REACTOME 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