gamma-Aminobutyryl-lysine (CHEM035287)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 05:38:06 UTC
Update Date2016-11-09 01:21:17 UTC
Accession NumberCHEM035287
Identification
Common Namegamma-Aminobutyryl-lysine
ClassSmall Molecule
Description
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
g-Aminobutyryl-lysineGenerator
Γ-aminobutyryl-lysineGenerator
L-N2-(4-Aminobutyryl)-lysineHMDB
N2-(4-Aminobutyryl)-lysineHMDB
Na-(g-aminobutyryl)-L-lysineHMDB
Na-(g-aminobutyryl)lysineHMDB
Na-(gamma-aminobutyryl)-L-lysineHMDB
Na-(gamma-aminobutyryl)lysineHMDB
Nalpha-(g-aminobutyryl)-L-lysineHMDB
Nalpha-(g-aminobutyryl)lysineHMDB
Nalpha-(gamma-aminobutyryl)-L-lysineHMDB
Nalpha-(gamma-aminobutyryl)lysineHMDB
6-Amino-2-[(4-amino-1-hydroxybutylidene)amino]hexanoateHMDB
Chemical FormulaC10H21N3O3
Average Molecular Mass231.292 g/mol
Monoisotopic Mass231.158 g/mol
CAS Registry Number22468-02-6
IUPAC Name6-amino-2-(4-aminobutanamido)hexanoic acid
Traditional Name6-amino-2-(4-aminobutanamido)hexanoic acid
SMILESNCCCCC(NC(=O)CCCN)C(O)=O
InChI IdentifierInChI=1S/C10H21N3O3/c11-6-2-1-4-8(10(15)16)13-9(14)5-3-7-12/h8H,1-7,11-12H2,(H,13,14)(H,15,16)
InChI KeyOCBQYJFUZHJRIU-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassPeptidomimetics
Sub ClassHybrid peptides
Direct ParentHybrid peptides
Alternative Parents
Substituents
  • Hybrid peptide
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Gamma amino acid or derivatives
  • Alpha-amino acid or derivatives
  • Medium-chain fatty acid
  • Amino fatty acid
  • Fatty amide
  • N-acyl-amine
  • Fatty acyl
  • Fatty acid
  • Amino acid or derivatives
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Amino acid
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organooxygen compound
  • Organic oxide
  • Organopnictogen compound
  • Primary aliphatic amine
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxygen compound
  • Primary amine
  • Organonitrogen compound
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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 Solubility12.9 g/LALOGPS
logP-3.3ALOGPS
logP-3.8ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)3.91ChemAxon
pKa (Strongest Basic)10.41ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area118.44 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity60.07 m³·mol⁻¹ChemAxon
Polarizability25.48 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, Positivesplash10-0019-9310000000-f02841abd891b097d411Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0089-9410000000-b77b0e6c6c2b8340664eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-015a-1690000000-29afb304a6eb53de2941Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014s-3920000000-5a5c1c48df75b81c7990Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kus-9500000000-c5044d9680df5c58afaaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0390000000-d3aa29504cb31c2ac002Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001r-2940000000-caafbed90a76a4fcc8b2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f9y-9500000000-dc80cb5975e2b163c02aSpectrum
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 IDHMDB0001959
FooDB IDFDB022766
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN ID6403
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID16267810
ChEBI ID89308
PubChem Compound ID23208897
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Perry TL, Berry K, Hansen S, Diamond S, Mok C: Regional distribution of amino acids in human brain obtained at autopsy. J Neurochem. 1971 Mar;18(3):513-9.
2. Van Regemorter N, Mardens Y, Lowenthal A, Van Sande M, Lavinha F: [Distribution of two peptides of -aminobutyric acid in human brain and CSF]. Clin Chim Acta. 1972 Apr;38(1):59-65.