Record Information
Version1.0
Creation date2020-04-03 17:07:24 UTC
Update date2020-04-03 17:07:26 UTC
Primary IDFDB098393
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameLys-Asp-Tyr
DescriptionLys-Asp-Tyr, also known as K-D-Y or L-lys-L-asp-L-tyr, belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on Lys-Asp-Tyr.
CAS NumberNot Available
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.14 g/LALOGPS
logP-3ALOGPS
logP-4.4ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)2.84ChemAxon
pKa (Strongest Basic)10.37ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area212.05 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity106.08 m³·mol⁻¹ChemAxon
Polarizability43.08 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC19H28N4O7
IUPAC name(3S)-3-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}-3-{[(2S)-2,6-diamino-1-hydroxyhexylidene]amino}propanoic acid
InChI IdentifierInChI=1S/C19H28N4O7/c20-8-2-1-3-13(21)17(27)22-14(10-16(25)26)18(28)23-15(19(29)30)9-11-4-6-12(24)7-5-11/h4-7,13-15,24H,1-3,8-10,20-21H2,(H,22,27)(H,23,28)(H,25,26)(H,29,30)/t13-,14-,15-/m0/s1
InChI KeyNTBFKPBULZGXQL-KKUMJFAQSA-N
Isomeric SMILES[H][C@](N)(CCCCN)C(O)=N[C@@]([H])(CC(O)=O)C(O)=N[C@@]([H])(CC1=CC=C(O)C=C1)C(O)=O
Average Molecular Weight424.454
Monoisotopic Molecular Weight424.195799258
Classification
Description Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentOligopeptides
Alternative Parents
Substituents
  • Alpha-oligopeptide
  • Tyrosine or derivatives
  • Phenylalanine or derivatives
  • Aspartic acid or derivatives
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-l-alpha-amino acid
  • Alpha-amino acid amide
  • 3-phenylpropanoic-acid
  • N-substituted-alpha-amino acid
  • Alpha-amino acid or derivatives
  • Amphetamine or derivatives
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Fatty amide
  • N-acyl-amine
  • Benzenoid
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • Monocyclic benzene moiety
  • Amino acid or derivatives
  • Amino acid
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Carboxylic acid
  • Amine
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Organic oxide
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0836900000-0efdbe54370f116e1ee62019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-2922000000-bbd8c8a248d8ad227e0a2019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pc0-6900000000-d566da55608cbcbdb24c2019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-05i0-0226900000-3ae27990d631d68a0e362019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-06vi-0879400000-44416bd44fd85db0c55e2019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-005c-5910000000-864fcc8c2ac1542ed3bb2019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-056r-0201900000-f5e90b9b4bf39eba7fb02021-10-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9401100000-4851e0dca35b3345ee902021-10-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a59-9500000000-02b0a401287b4b41a5212021-10-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0100900000-cc9ad6d7dd8e77722e892021-10-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03fr-2916000000-264d29f52d5e4abcb8bd2021-10-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9610000000-ed52dd308a1c33d9b12f2021-10-22View 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
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