Record Information
Version1.0
Creation date2020-04-06 12:22:41 UTC
Update date2020-04-06 23:43:23 UTC
Primary IDFDB112113
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameTyrosyl-Lysine
DescriptionTyrosyl-Lysine, also known as y-K dipeptide or tyr-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. Tyrosyl-Lysine 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 tyrosyl-lysine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Tyrosyl-Lysine.
CAS NumberNot Available
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.46 g/LALOGPS
logP-2.3ALOGPS
logP-2.3ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)3.65ChemAxon
pKa (Strongest Basic)10.29ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area138.67 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity81.71 m³·mol⁻¹ChemAxon
Polarizability33.44 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC15H23N3O4
IUPAC name6-amino-2-[2-amino-3-(4-hydroxyphenyl)propanamido]hexanoic acid
InChI IdentifierInChI=1S/C15H23N3O4/c16-8-2-1-3-13(15(21)22)18-14(20)12(17)9-10-4-6-11(19)7-5-10/h4-7,12-13,19H,1-3,8-9,16-17H2,(H,18,20)(H,21,22)
InChI KeyAOLHUMAVONBBEZ-UHFFFAOYSA-N
Isomeric SMILESNCCCCC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(O)=O
Average Molecular Weight309.3608
Monoisotopic Molecular Weight309.168856239
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
  • Tyrosine or derivatives
  • Phenylalanine or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Alpha-amino acid or derivatives
  • Amphetamine or derivatives
  • Medium-chain fatty acid
  • Hydroxy fatty acid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Amino fatty acid
  • Aralkylamine
  • Fatty amide
  • Monocyclic benzene moiety
  • Benzenoid
  • Fatty acid
  • Fatty acyl
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Amino acid or derivatives
  • Amino acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Organonitrogen compound
  • Organooxygen compound
  • Carbonyl group
  • Primary amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Amine
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSTyrosyl-Lysine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0019-5910000000-9bcfc263733bd4fd006bSpectrum
Predicted GC-MSTyrosyl-Lysine, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4i-5491100000-7d6010399ca4095f5766Spectrum
Predicted GC-MSTyrosyl-Lysine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSTyrosyl-Lysine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dl-0693000000-61ab43217dba0ec9ffe32017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00ks-0920000000-38838a7f717f896ceb552017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-2900000000-4ea30ba04c6c19e951da2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0149000000-f19590574c49337ca6fa2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-08i4-0962000000-11a649f2c7cf108301b02017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01r2-5900000000-8e701c749fe4ae7d39472017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dl-0796000000-01779a1e4bd27cf1327c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000j-1930000000-fcf4c4551116e2a012422021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0abd-6900000000-a4cbfe8bc99511ea1a952021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0039000000-7ca783e06271b1956def2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-2913000000-e5ded2f5055f5a980cac2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00r6-8900000000-befcc067239f33605a632021-09-23View 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
Processing...
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