Showing metabocard for Aspartyl-Tyrosine (BMDB0063825)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-03 19:24:47 UTC
Update Date2020-04-22 15:55:21 UTC
BMDB IDBMDB0063825
Secondary Accession Numbers
  • BMDB63825
Metabolite Identification
Common NameAspartyl-Tyrosine
DescriptionAspartyl-Tyrosine, also known as D-y dipeptide or asp-tyr, 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 very few articles have been published on Aspartyl-Tyrosine.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Asp-tyrHMDB
Aspartate tyrosine dipeptideHMDB
Aspartate-tyrosine dipeptideHMDB
AspartyltyrosineHMDB
D-Y dipeptideHMDB
DY dipeptideHMDB
L-Aspartyl-L-tyrosineHMDB
3-Amino-3-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}propanoateHMDB
Chemical FormulaC13H16N2O6
Average Molecular Weight296.2759
Monoisotopic Molecular Weight296.100836254
IUPAC Name3-amino-3-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}propanoic acid
Traditional Name3-amino-3-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}propanoic acid
CAS Registry NumberNot Available
SMILES
NC(CC(O)=O)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O
InChI Identifier
InChI=1S/C13H16N2O6/c14-9(6-11(17)18)12(19)15-10(13(20)21)5-7-1-3-8(16)4-2-7/h1-4,9-10,16H,5-6,14H2,(H,15,19)(H,17,18)(H,20,21)
InChI KeyNALWOULWGHTVDA-UHFFFAOYSA-N
Chemical Taxonomy
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
  • Aspartic acid or derivatives
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • Alpha-amino acid amide
  • 3-phenylpropanoic-acid
  • Alpha-amino acid or derivatives
  • Amphetamine or derivatives
  • Phenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Fatty amide
  • Fatty acyl
  • Benzenoid
  • N-acyl-amine
  • Dicarboxylic acid or derivatives
  • Monocyclic benzene moiety
  • Amino acid or derivatives
  • Carboxamide group
  • Amino acid
  • Secondary carboxylic acid amide
  • Carboxylic acid
  • Primary aliphatic amine
  • Hydrocarbon derivative
  • Amine
  • Organic oxygen compound
  • Carbonyl group
  • Organic oxide
  • Organopnictogen compound
  • Organic nitrogen compound
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
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-2.5ALOGPS
logP-2.9ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)3ChemAxon
pKa (Strongest Basic)8.48ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area149.95 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity70.43 m³·mol⁻¹ChemAxon
Polarizability28.65 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0028765
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB111818
KNApSAcK IDNot Available
Chemspider ID13585187
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound19365650
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available