Record Information
Version1.0
Creation date2011-09-21 00:31:46 UTC
Update date2015-10-09 22:31:26 UTC
Primary IDFDB023571
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namealpha-Aspartyl-lysine
DescriptionAspartyllysine, also known as DK or L-alpha-asp-L-lys, belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review a small amount of articles have been published on Aspartyllysine.
CAS Number5891-51-0
Structure
Thumb
Synonyms
SynonymSource
Alpha-Aspartyl-lysineChEBI
alpha-AspartyllysineChEBI
DKChEBI
L-alpha-Asp-L-lysChEBI
L-Asp-L-lysChEBI
a-Aspartyl-lysineGenerator
Α-aspartyl-lysineGenerator
a-AspartyllysineGenerator
Α-aspartyllysineGenerator
L-a-Asp-L-lysGenerator
L-Α-asp-L-lysGenerator
AspartyllysineChEBI
alpha-Asp-lysHMDB
L-Aspartyl-L-lysineHMDB
N2-L-a-Aspartyl-L-lysineHMDB
N2-L-alpha-Aspartyl-L-lysineHMDB
N-epsilon-(beta-Aspartyl)lysineMeSH, HMDB
beta-Aspartyl-epsilon-lysineMeSH, HMDB
Asp-LysHMDB, MeSH
Aspartate lysine dipeptideHMDB
Aspartate-lysine dipeptideHMDB
Aspartic acid lysine dipeptideHMDB
Aspartic acid-lysine dipeptideHMDB
Aspartyl-lysineHMDB
D-K dipeptideHMDB
DK dipeptideHMDB
L-alpha-Aspartyl-L-lysineHMDB
L-α-Aspartyl-L-lysineHMDB
N2-AspartyllysineHMDB
N2-L-Aspartyl-L-lysineHMDB
N2-L-alpha-AspartyllysineHMDB
N2-L-α-Aspartyl-L-lysineHMDB
N2-L-α-AspartyllysineHMDB
N2-alpha-AspartyllysineHMDB
N2-alpha-L-Aspartyl-L-lysineHMDB
N2-α-AspartyllysineHMDB
N2-α-L-Aspartyl-L-lysineHMDB
alpha-Asp-LysHMDB
alpha-L-Asp-L-LysHMDB
alpha-L-Aspartyl-L-lysineHMDB
α-Asp-LysHMDB
α-L-Asp-L-LysHMDB
α-L-Aspartyl-L-lysineHMDB
alpha-Asp-LYShmdb
alpha-Aspartyl-lysinehmdb
L-α-asp-L-lysGenerator
N2-L-alpha-Aspartyl-L-Lysinehmdb
α-aspartyl-lysineGenerator
α-aspartyllysineGenerator
Predicted Properties
PropertyValueSource
Water Solubility6.1 g/LALOGPS
logP-4ALOGPS
logP-6.4ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)3.14ChemAxon
pKa (Strongest Basic)10.21ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area155.74 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity61.14 m³·mol⁻¹ChemAxon
Polarizability26.33 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H19N3O5
IUPAC name(2S)-6-amino-2-[(2S)-2-amino-3-carboxypropanamido]hexanoic acid
InChI IdentifierInChI=1S/C10H19N3O5/c11-4-2-1-3-7(10(17)18)13-9(16)6(12)5-8(14)15/h6-7H,1-5,11-12H2,(H,13,16)(H,14,15)(H,17,18)/t6-,7-/m0/s1
InChI KeyOAMLVOVXNKILLQ-BQBZGAKWSA-N
Isomeric SMILESNCCCC[C@H](NC(=O)[C@@H](N)CC(O)=O)C(O)=O
Average Molecular Weight261.275
Monoisotopic Molecular Weight261.132470733
Classification
Description Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentDipeptides
Alternative Parents
Substituents
  • Alpha-dipeptide
  • Aspartic acid or derivatives
  • N-acyl-l-alpha-amino acid
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Alpha-amino acid or derivatives
  • Medium-chain fatty acid
  • Amino fatty acid
  • Dicarboxylic acid or derivatives
  • Fatty amide
  • N-acyl-amine
  • Fatty acyl
  • Fatty acid
  • Amino acid or derivatives
  • Carboxamide group
  • Amino acid
  • Secondary carboxylic acid amide
  • Carboxylic acid
  • Hydrocarbon derivative
  • Primary aliphatic amine
  • Organic oxygen compound
  • Organic oxide
  • Organic nitrogen compound
  • Carbonyl group
  • Organopnictogen compound
  • Amine
  • Primary amine
  • Organonitrogen compound
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSalpha-Aspartyl-lysine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000i-9110000000-8b8dc801768525722b39Spectrum
Predicted GC-MSalpha-Aspartyl-lysine, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01wf-9402000000-1a72823f609599ad4cfdSpectrum
Predicted GC-MSalpha-Aspartyl-lysine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-03di-0290000000-027830a818aa8ff300da2012-07-25View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-001i-9200000000-91c7e057bfbe733a021e2012-07-25View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-001i-9000000000-e1623e77ca7b3888ddce2012-07-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002g-1290000000-2dec0edff4c9861099822017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dr-9750000000-91f545265e3caa58f1cb2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-da0ac6e5b33e2e45c27e2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03xr-0290000000-5685db7f9c81e4950e452017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0295-1960000000-2a3bcd0c8b05bda151402017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002b-8900000000-52194486dfd805dfcd052017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0090000000-b1ac2aa01050399fdeb22021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-2920000000-9ef037efadfdb8fa2c842021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9400000000-57aff7f2ce790f6800ce2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dj-0390000000-2a23f7f9e14b26c56a522021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001j-7940000000-b5a58a78f3b1ba72a5fe2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00xr-9300000000-87559a28c6b8de194e952021-09-24View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)Spectrum
ChemSpider ID4932421
ChEMBL IDCHEMBL66839
KEGG Compound IDNot Available
Pubchem Compound ID6427003
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB04987
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
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
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference