N6,N6,N6-Trimethyl-L-lysine



Compound IDCDAMM00312
Common nameN6,N6,N6-Trimethyl-L-lysine
IUPAC name(2S)-2-amino-6-(trimethylazaniumyl)hexanoate
Molecular formulaC9H20N2O2

Experimental data

Retention time5.859
Adduct[M+H]+
Actual mz189.162
Theoretical mz189.16
Error11.34
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.02

Identifiers and class information

Inchi keyMXNRLFUSFKVQSK-QMMMGPOBSA-N
SmilesO=C([O-])C(N)CCCC[N+](C)(C)C
SuperclassOrganic acids and derivatives
ClassCarboxylic acids and derivatives

Plant source

  • Pedalium murex L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)0
    Number of non-conjugated amine groups (#amine)0
    Number of amidine and guanidine groups (#amidine)0
    Number of carboxylic acid groups (#acid)0
    Number of non-conjugated amide groups (#amide)0
    Number of rotatable bonds (#rotor)0
    Number of reactive functional groups (#rtvFG)0
    Predicted central nervous system activity (CNS)0
    Molecular weight (mol_MW)0
    Computed dipole moment(dipole)0
    Total solvent accessible surface area (SASA)0
    Hydrophobic component of SASA (FOSA)0
    Hydrophilic component of SASA (FISA)0
    Pie component of the SASA (PISA)0
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)0
    Number of hydrogen bond donors (donorHB)0
    Number of hydrogen bond acceptors (accptHB)0
    Free energy of solvation of dipole (dip^2/V)0
    Index of cohesive interaction in solids (ACxDN^.5/SA)0
    Globularity descriptor (glob)0
    Predicted polarizability in cubic angstroms (QPpolrz)0
    Predicted hexadecane/gas partition coefficient (QPlogPC16)0
    Predicted octanol/gas partition coefficient (QPlogPoct)0
    Predicted water/gas partition coefficient (QPlogPw)0
    Predicted octanol/water partition coefficient (QPlogPo/w)0
    Predicted aqueous solubility (QPlogS)0
    Conformation-independent predicted aqueous solubility (CIQPlogS)0
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)0
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)0
    Predicted brain/blood partition coefficient (QPlogBB)0
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)0
    Predicted skin permeability, log Kp (QPlogKp)0
    PM3 calculated ionization potential (IP(ev))0
    PM3 calculated electron affinity (EA(eV))0
    Number of likely metabolic reactions (#metab)0
    Prediction of binding to human serum albumin (QPlogKhsa)0
    Predicted qualitative human oral absorption (HumanOralAbsorption)0
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)0
    Solvent-accessible surface area of fluorine atoms (SAFluorine)0
    Solvent-accessible surface area of amide oxygen atoms (SAamideO)0
    Van der Waals surface area (PSA)0
    Number of nitrogen and oxygen atoms (#NandO)0
    Number of violations of Lipinski’s rule of five (RuleOfFive)0
    Number of violations of Jorgensen’s rule of three (RuleOfThree)0

    Compound-target network

    Cytoscape Graph

    Protein targets associated with phytocompound

    Uniprot ID Gene name Target name TTD_ID Prediction source

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names

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