Showing metabocard for Asparaginyl-Tyrosine (BMDB0063806)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-03 19:23:40 UTC
Update Date2020-04-22 15:55:14 UTC
BMDB IDBMDB0063806
Secondary Accession Numbers
  • BMDB63806
Metabolite Identification
Common NameAsparaginyl-Tyrosine
DescriptionAsparaginyl-Tyrosine, also known as N-y dipeptide or asn-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 Asparaginyl-Tyrosine.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
Asn-tyrHMDB
Asparagine tyrosine dipeptideHMDB
Asparagine-tyrosine dipeptideHMDB
AsparaginyltyrosineHMDB
L-Asparaginyl-L-tyrosineHMDB
N-Y dipeptideHMDB
NY dipeptideHMDB
2-{[2-amino-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-3-(4-hydroxyphenyl)propanoateHMDB
Chemical FormulaC13H17N3O5
Average Molecular Weight295.2912
Monoisotopic Molecular Weight295.116820669
IUPAC Name2-(2-amino-3-carbamoylpropanamido)-3-(4-hydroxyphenyl)propanoic acid
Traditional Name2-(2-amino-3-carbamoylpropanamido)-3-(4-hydroxyphenyl)propanoic acid
CAS Registry NumberNot Available
SMILES
NC(CC(N)=O)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O
InChI Identifier
InChI=1S/C13H17N3O5/c14-9(6-11(15)18)12(19)16-10(13(20)21)5-7-1-3-8(17)4-2-7/h1-4,9-10,17H,5-6,14H2,(H2,15,18)(H,16,19)(H,20,21)
InChI KeyFYRVDDJMNISIKJ-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
  • Asparagine or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • 3-phenylpropanoic-acid
  • Alpha-amino acid or derivatives
  • Amphetamine or derivatives
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Benzenoid
  • Fatty acyl
  • Monocyclic benzene moiety
  • Fatty amide
  • N-acyl-amine
  • Secondary carboxylic acid amide
  • Primary carboxylic acid amide
  • Amino acid
  • Amino acid or derivatives
  • Carboxamide group
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Primary aliphatic amine
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Carbonyl group
  • Organooxygen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Amine
  • Primary amine
  • Organopnictogen 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-2.6ALOGPS
logP-3.5ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)3.36ChemAxon
pKa (Strongest Basic)7.34ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area155.74 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity72.25 m³·mol⁻¹ChemAxon
Polarizability29.01 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 IDHMDB0028743
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB111799
KNApSAcK IDNot Available
Chemspider ID16568269
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14389221
PDB IDNot Available
ChEBI ID174803
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available