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Showing Compound Lysyllysine (FDB111979)

Record Information
Version1.0
Creation date2020-04-06 11:59:29 UTC
Update date2020-04-06 23:43:22 UTC
Primary IDFDB111979
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameLysyllysine
DescriptionLysyllysine, also known as L-lys-L-lys or KK, belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Lysyllysine has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make lysyllysine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Lysyllysine.
CAS NumberNot Available
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
DilysineChEBI
H-L-Lys-L-lys-OHChEBI
H-Lys-lys-OHChEBI
KKChEBI
L-Lys-L-lysChEBI
Lysyl-lysineChEBI
Lysyllysine hydrochlorideHMDB
L-Lysyl-L-lysineHMDB
Lysyllysine mono-trifluoroacetateHMDB
Lysyllysine dihydrochlorideHMDB
K-K DipeptideHMDB
KK DipeptideHMDB
Lys-lysHMDB
Lysine lysine dipeptideHMDB
Lysine-lysine dipeptideHMDB
N2-L-Lysyl-L-lysineHMDB
N2-LysyllysineHMDB
LysyllysineChEBI
Predicted Properties
PropertyValueSource
Water Solubility2.38 g/LALOGPS
logP-3.1ALOGPS
logP-4ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)3.85ChemAxon
pKa (Strongest Basic)10.51ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area144.46 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity72.42 m³·mol⁻¹ChemAxon
Polarizability30.6 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC12H26N4O3
IUPAC name(2S)-6-amino-2-[(2S)-2,6-diaminohexanamido]hexanoic acid
InChI IdentifierInChI=1S/C12H26N4O3/c13-7-3-1-5-9(15)11(17)16-10(12(18)19)6-2-4-8-14/h9-10H,1-8,13-15H2,(H,16,17)(H,18,19)/t9-,10-/m0/s1
InChI KeyNVGBPTNZLWRQSY-UWVGGRQHSA-N
Isomeric SMILESNCCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(O)=O
Average Molecular Weight274.365
Monoisotopic Molecular Weight274.200490713
Classification
Description Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentPeptides
Alternative Parents
Substituents
  • Alpha peptide
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid or derivatives
  • Medium-chain fatty acid
  • Amino fatty acid
  • Fatty acyl
  • Fatty acid
  • Amino acid or derivatives
  • Amino acid
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic oxide
  • Organic oxygen compound
  • Primary aliphatic amine
  • Amine
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organooxygen compound
  • Organopnictogen compound
  • Primary amine
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
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-MSLysyllysine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0090000000-16334f523aa8a59042b92021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0040-7940000000-93351e6fb547d9a2c8052021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ab9-9300000000-f9053ba8f4805b3f59d82021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0090000000-f4342255d9220cc79def2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-1920000000-3c8151e2bebb50250c392021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f6y-7900000000-903480d71f354837f6ef2021-09-22View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
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