3-Hydroxy-N6,N6,N6-trimethyl-L-lysine (CHEM035214)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 05:35:02 UTC
Update Date2016-11-09 01:21:16 UTC
Accession NumberCHEM035214
Identification
Common Name3-Hydroxy-N6,N6,N6-trimethyl-L-lysine
ClassSmall Molecule
DescriptionThe 3-hydroxy derivative of N(6),N(6),N(6)-trimethyl-L-lysine
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3-Hydroxy-N(6),N(6),N(6)-trimethyl-L-lysineHMDB
3-Hydroxy-N(6),N(6),N(6)-trimethyllysineHMDB
3-Hydroxy-N6,N6,N6-trimethyl-L-lysin-N6-iumHMDB
Chemical FormulaC9H21N2O3
Average Molecular Mass205.275 g/mol
Monoisotopic Mass205.155 g/mol
CAS Registry NumberNot Available
IUPAC Name[(5S)-5-amino-5-carboxy-4-hydroxypentyl]trimethylazanium
Traditional Name[(5S)-5-amino-5-carboxy-4-hydroxypentyl]trimethylazanium
SMILESC[N+](C)(C)CCCC(O)[C@H](N)C(O)=O
InChI IdentifierInChI=1S/C9H20N2O3/c1-11(2,3)6-4-5-7(12)8(10)9(13)14/h7-8,12H,4-6,10H2,1-3H3/p+1/t7?,8-/m0/s1
InChI KeyZRJHLGYVUCPZNH-MQWKRIRWSA-O
Chemical Taxonomy
Description belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentL-alpha-amino acids
Alternative Parents
Substituents
  • L-alpha-amino acid
  • Medium-chain hydroxy acid
  • Medium-chain fatty acid
  • Amino fatty acid
  • Beta-hydroxy acid
  • Hydroxy fatty acid
  • Hydroxy acid
  • Fatty acid
  • Fatty acyl
  • Tetraalkylammonium salt
  • Quaternary ammonium salt
  • Amino acid
  • Secondary alcohol
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Amine
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Organic oxide
  • Organopnictogen compound
  • Alcohol
  • Organic salt
  • Carbonyl group
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organic cation
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.83 g/LALOGPS
logP-2.9ALOGPS
logP-7.1ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)2.2ChemAxon
pKa (Strongest Basic)8.99ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area83.55 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity65.15 m³·mol⁻¹ChemAxon
Polarizability22.75 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-05dl-9700000000-76e306d0df20cdf2383dSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-0ff0-9851000000-e9d6504a39fd334e4b9cSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052r-0910000000-120b9ce241c6f49b2ac9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0900000000-27173a0a79897e2f7ac9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0w2l-9600000000-912689a68e2339f3eb51Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-1690000000-6e5d0167d15f3e441077Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0w29-6900000000-d1d1d8c778e366ca8676Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-08fr-9000000000-a68c2a8563e29a767501Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0001422
FooDB IDFDB022613
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG ID37211
BioCyc IDNot Available
METLIN ID6234
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID388565
ChEBI ID15786
PubChem Compound ID439460
Kegg Compound IDC01259
YMDB IDNot Available
ECMDB IDM2MDB005549
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. van Vlies N, Wanders RJ, Vaz FM: Measurement of carnitine biosynthesis enzyme activities by tandem mass spectrometry: differences between the mouse and the rat. Anal Biochem. 2006 Jul 1;354(1):132-9. Epub 2006 May 2.