Showing metabocard for Tyrosyl-Tryptophan (BMDB0064127)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-03 19:42:22 UTC
Update Date2020-04-22 15:57:15 UTC
BMDB IDBMDB0064127
Secondary Accession Numbers
  • BMDB64127
Metabolite Identification
Common NameTyrosyl-Tryptophan
DescriptionTyrosyl-Tryptophan, also known as y-W dipeptide or tyr-TRP, 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 Tyrosyl-Tryptophan.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
L-Tyrosyl-L-tryptophanHMDB
Tyr-TRPHMDB
Tyrosine tryptophan dipeptideHMDB
Tyrosine-tryptophan dipeptideHMDB
TyrosyltryptophanHMDB
Y-W dipeptideHMDB
YW dipeptideHMDB
2-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-(1H-indol-3-yl)propanoateHMDB
Chemical FormulaC20H21N3O4
Average Molecular Weight367.3984
Monoisotopic Molecular Weight367.153206175
IUPAC Name2-[2-amino-3-(4-hydroxyphenyl)propanamido]-3-(1H-indol-3-yl)propanoic acid
Traditional Name2-[2-amino-3-(4-hydroxyphenyl)propanamido]-3-(1H-indol-3-yl)propanoic acid
CAS Registry NumberNot Available
SMILES
NC(CC1=CC=C(O)C=C1)C(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O
InChI Identifier
InChI=1S/C20H21N3O4/c21-16(9-12-5-7-14(24)8-6-12)19(25)23-18(20(26)27)10-13-11-22-17-4-2-1-3-15(13)17/h1-8,11,16,18,22,24H,9-10,21H2,(H,23,25)(H,26,27)
InChI KeyBMPPMAOOKQJYIP-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
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • Alpha-amino acid amide
  • Indolyl carboxylic acid derivative
  • 3-alkylindole
  • Alpha-amino acid or derivatives
  • Amphetamine or derivatives
  • Indole or derivatives
  • Indole
  • Aralkylamine
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Substituted pyrrole
  • Fatty acyl
  • Benzenoid
  • Fatty amide
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Pyrrole
  • Amino acid or derivatives
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Amino acid
  • Carboxylic acid
  • Organoheterocyclic compound
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Primary amine
  • Organonitrogen compound
  • Carbonyl group
  • Organic oxide
  • Organopnictogen compound
  • Organic nitrogen compound
  • Amine
  • Primary aliphatic amine
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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-0.28ALOGPS
logP-0.27ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)3.72ChemAxon
pKa (Strongest Basic)8.02ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area128.44 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity100.1 m³·mol⁻¹ChemAxon
Polarizability38.64 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0019-2921000000-ef2f242ddb7c146c4b93View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-000l-2916200000-a4da82a6cbe3bbb9ad2eView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0gbi-0709000000-3caef80cf8bfb3389905View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05n0-0901000000-3ae29944b1770d8abca4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a59-1900000000-3968f4dd926a0e3332ecView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0019000000-f1cbcb1728378f32b5efView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0g70-1968000000-ff633d4604e2d2908c51View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0mvi-4920000000-2c077cc0415210e8473eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0009000000-4f1b988434c077f49bb3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-066r-1964000000-1cdcb89e6bd0c5f3c20fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-2920000000-864c28f40820abd6f3ccView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0209000000-ef4c89fd44f564d10613View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-0902000000-69571c1c164dd520718aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-060d-3900000000-17943430d061abc2838cView in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0029116
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB112119
KNApSAcK IDNot Available
Chemspider ID16568407
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14475583
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available