Showing metabocard for Lys-Asp-Tyr (BMDB0062566)

IdentificationTaxonomyPhysical propertiesSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2018-07-17 17:50:06 UTC
Update Date2020-03-13 17:36:53 UTC
MCDB ID BMDB0062566
Secondary Accession Numbers
  • BMDB62566
Metabolite Identification
Common 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. Lys-asp-tyr is possibly soluble (in water) and a very strong basic compound (based on its pKa).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
K-D-YChEBI
KDYChEBI
L-Lys-L-asp-L-tyrChEBI
Chemical FormulaC19H28N4O7
Average Molecular Weight424.454
Monoisotopic Molecular Weight424.195799258
IUPAC Name(3S)-3-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}-3-{[(2S)-2,6-diamino-1-hydroxyhexylidene]amino}propanoic acid
Traditional Name(3S)-3-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}-3-{[(2S)-2,6-diamino-1-hydroxyhexylidene]amino}propanoic acid
CAS Registry NumberNot Available
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
InChI Identifier
InChI=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
Chemical Taxonomy
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
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
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
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0836900000-0efdbe54370f116e1ee62019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-2922000000-bbd8c8a248d8ad227e0a2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pc0-6900000000-d566da55608cbcbdb24c2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-05i0-0226900000-3ae27990d631d68a0e362019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-06vi-0879400000-44416bd44fd85db0c55e2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-005c-5910000000-864fcc8c2ac1542ed3bb2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-056r-0201900000-f5e90b9b4bf39eba7fb02021-10-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9401100000-4851e0dca35b3345ee902021-10-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a59-9500000000-02b0a401287b4b41a5212021-10-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0100900000-cc9ad6d7dd8e77722e892021-10-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03fr-2916000000-264d29f52d5e4abcb8bd2021-10-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9610000000-ed52dd308a1c33d9b12f2021-10-22View Spectrum
Concentrations
StatusValueReferenceDetails
Detected but not QuantifiedNot Applicable details
HMDB IDHMDB0304806
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB098393
KNApSAcK IDNot Available
Chemspider ID28639381
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound24889972
PDB IDNot Available
ChEBI ID73598
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Xi X, Kwok LY, Wang Y, Ma C, Mi Z, Zhang H: Ultra-performance liquid chromatography-quadrupole-time of flight mass spectrometry MS(E)-based untargeted milk metabolomics in dairy cows with subclinical or clinical mastitis. J Dairy Sci. 2017 Jun;100(6):4884-4896. doi: 10.3168/jds.2016-11939. Epub 2017 Mar 23. [PubMed:28342601 ]