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Showing Compound 3-Hydroxy-N6,N6,N6-trimethyl-L-lysine (FDB022613)

Record Information
Version1.0
Creation date2011-09-21 00:16:53 UTC
Update date2015-07-21 06:57:16 UTC
Primary IDFDB022613
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Hydroxy-N6,N6,N6-trimethyl-L-lysine
Description3-Hydroxy-N6,N6,N6-trimethyl-L-lysine is found within the Lysine degration pathway; it is the byproduct of trimethyllysine dioxygenase (EC 1.14.11.8) which converts N6-Hydroxy-trimethyl-lysine to Glycine and 4-Trimethyl-ammoniobutanal. Because carnitine is the final product of the Lysine degration pathway, this compound is often associated with carnitine defiency disorders. (PMID: 16707092) The compound is also a byproduct of glycine hydroxymethyltransferase (EC 2.1.2.1) and Lyases (EC 4.1.2.-). [HMDB]
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC9H21N2O3
IUPAC name[(5S)-5-amino-5-carboxy-4-hydroxypentyl]trimethylazanium
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
Isomeric SMILESC[N+](C)(C)CCCC(O)[C@H](N)C(O)=O
Average Molecular Weight205.2746
Monoisotopic Molecular Weight205.155217548
Classification
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
Ontology
Disposition

Biological location:

Source:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS3-Hydroxy-N6,N6,N6-trimethyl-L-lysine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-05dl-9700000000-76e306d0df20cdf2383dSpectrum
Predicted GC-MS3-Hydroxy-N6,N6,N6-trimethyl-L-lysine, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0ff0-9851000000-e9d6504a39fd334e4b9cSpectrum
Predicted GC-MS3-Hydroxy-N6,N6,N6-trimethyl-L-lysine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052r-0910000000-120b9ce241c6f49b2ac92017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0900000000-27173a0a79897e2f7ac92017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0w2l-9600000000-912689a68e2339f3eb512017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-1690000000-6e5d0167d15f3e4410772021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0w29-6900000000-d1d1d8c778e366ca86762021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-08fr-9000000000-a68c2a8563e29a7675012021-09-22View Spectrum
NMRNot Available
ChemSpider ID388565
ChEMBL IDNot Available
KEGG Compound IDC01259
Pubchem Compound ID439460
Pubchem Substance IDNot Available
ChEBI ID15786
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB01422
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG ID37211
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
AnatidaeExpected but not quantifiedNot AvailableHMDB
BeefaloExpected but not quantifiedNot AvailableHMDB
BisonExpected but not quantifiedNot AvailableHMDB
BuffaloExpected but not quantifiedNot AvailableHMDB
Cattle (Beef, Veal)Expected but not quantifiedNot AvailableHMDB
ChickenExpected but not quantifiedNot AvailableHMDB
Columbidae (Dove, Pigeon)Expected but not quantifiedNot AvailableHMDB
DeerExpected but not quantifiedNot AvailableHMDB
Domestic goatExpected but not quantifiedNot AvailableHMDB
Domestic pigExpected but not quantifiedNot AvailableHMDB
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Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
Pathways
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference