Showing metabocard for Tryptophyl-Tryptophan (BMDB0064106)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-03 19:41:08 UTC
Update Date2020-04-22 15:57:07 UTC
BMDB IDBMDB0064106
Secondary Accession Numbers
  • BMDB64106
Metabolite Identification
Common NameTryptophyl-Tryptophan
DescriptionTryptophyl-Tryptophan, also known as W-W dipeptide or TRP-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 Tryptophyl-Tryptophan.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
L-Tryptophyl-L-tryptophanHMDB
TRP-TRPHMDB
Tryptophan tryptophan dipeptideHMDB
Tryptophan-tryptophan dipeptideHMDB
TryptophyltryptophanHMDB
W-W DipeptideHMDB
WW DipeptideHMDB
1-Tryptophan-1-tryptophanHMDB
Tryptophan-tryptophanHMDB
2-{[2-amino-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-3-(1H-indol-3-yl)propanoateHMDB
Tryptophyl-tryptophanMeSH
Chemical FormulaC22H22N4O3
Average Molecular Weight390.4351
Monoisotopic Molecular Weight390.16919059
IUPAC Name2-[2-amino-3-(1H-indol-3-yl)propanamido]-3-(1H-indol-3-yl)propanoic acid
Traditional NameL-tryptophyl-L-tryptophan
CAS Registry NumberNot Available
SMILES
NC(CC1=CNC2=C1C=CC=C2)C(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O
InChI Identifier
InChI=1S/C22H22N4O3/c23-17(9-13-11-24-18-7-3-1-5-15(13)18)21(27)26-20(22(28)29)10-14-12-25-19-8-4-2-6-16(14)19/h1-8,11-12,17,20,24-25H,9-10,23H2,(H,26,27)(H,28,29)
InChI KeyNQIHMZLGCZNZBN-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
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Indolyl carboxylic acid derivative
  • Triptan
  • Alpha-amino acid or derivatives
  • 3-alkylindole
  • Indole
  • Indole or derivatives
  • Aralkylamine
  • Fatty amide
  • Substituted pyrrole
  • Fatty acyl
  • Benzenoid
  • Pyrrole
  • Heteroaromatic compound
  • Secondary carboxylic acid amide
  • Amino acid or derivatives
  • Carboxamide group
  • Amino acid
  • Organoheterocyclic compound
  • Azacycle
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Primary aliphatic amine
  • Organic oxide
  • Organopnictogen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Carbonyl group
  • Organooxygen compound
  • Amine
  • Primary amine
  • 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
logP0.36ALOGPS
logP0.13ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)3.83ChemAxon
pKa (Strongest Basic)7.96ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area124 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity109.21 m³·mol⁻¹ChemAxon
Polarizability41.3 ųChemAxon
Number of Rings4ChemAxon
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, Positivesplash10-053f-4933000000-c1a364398cd666a9fc7aView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0abi-4900100000-9d79027f1d6cf4631db3View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0596-0509000000-d8724483ad3549fb2f29View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-0902000000-56390d418f64f0fca931View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-053u-0900000000-a1e3fccea5b9a7dfbb28View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0019000000-b5f5b53b2896c0496f0bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f79-1498000000-55180381b255c188f980View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0l0l-4930000000-5d7de15cfe628827987bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0109000000-9719b8bb8f30c8429550View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052f-0902000000-019b85f2f42affde566bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-0900000000-0a8de6104c8b9171f93cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0019000000-d4eacbc23ca8c323c8abView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-1569000000-7db43718e190c6298700View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014l-0920000000-012228e5188ac636311fView in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0029094
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB112098
KNApSAcK IDNot Available
Chemspider ID281740
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound318292
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available