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Showing Compound Leucyl-Tryptophan (FDB098213)

Record Information
Version1.0
Creation date2020-04-03 16:45:55 UTC
Update date2020-04-03 16:45:56 UTC
Primary IDFDB098213
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameLeucyl-Tryptophan
DescriptionLeucyl-Tryptophan, also known as L-W dipeptide or leu-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. Leucyl-Tryptophan has been detected, but not quantified in, several different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), domestic pigs (Sus scrofa domestica), and milk (cow). This could make leucyl-tryptophan a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Leucyl-Tryptophan.
CAS NumberNot Available
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.084 g/LALOGPS
logP-0.32ALOGPS
logP0.25ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)3.67ChemAxon
pKa (Strongest Basic)9.61ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area111.7 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity87.7 m³·mol⁻¹ChemAxon
Polarizability33.8 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC17H23N3O3
IUPAC name2-[(2-amino-1-hydroxy-4-methylpentylidene)amino]-3-(1H-indol-3-yl)propanoic acid
InChI IdentifierInChI=1S/C17H23N3O3/c1-10(2)7-13(18)16(21)20-15(17(22)23)8-11-9-19-14-6-4-3-5-12(11)14/h3-6,9-10,13,15,19H,7-8,18H2,1-2H3,(H,20,21)(H,22,23)
InChI KeyBQVUABVGYYSDCJ-UHFFFAOYSA-N
Isomeric SMILESCC(C)CC(N)C(O)=NC(CC1=CNC2=CC=CC=C12)C(O)=O
Average Molecular Weight317.3828
Monoisotopic Molecular Weight317.173941617
Classification
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
  • Leucine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • Alpha-amino acid amide
  • Indolyl carboxylic acid derivative
  • Alpha-amino acid or derivatives
  • 3-alkylindole
  • Indole or derivatives
  • Indole
  • N-acyl-amine
  • Substituted pyrrole
  • Fatty amide
  • Benzenoid
  • Fatty acyl
  • Heteroaromatic compound
  • Pyrrole
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Amino acid or derivatives
  • Amino acid
  • Carboxylic acid
  • Azacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Primary amine
  • Amine
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic oxide
  • Carbonyl group
  • Primary aliphatic amine
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSLeucyl-Tryptophan, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001c-9430000000-111ee24fc21d1a2cc3feSpectrum
Predicted GC-MSLeucyl-Tryptophan, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-059f-5913000000-655faaa87fc44cd9f5d3Spectrum
Predicted GC-MSLeucyl-Tryptophan, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSLeucyl-Tryptophan, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0gbi-4439000000-8ae5f2cb6f62cf7dcdeb2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05n0-9521000000-74d7ff0d11213429bb742017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0api-9400000000-c840db0800144172a6fc2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0259000000-d95cbcd5571f7c3c9ffc2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0g70-2962000000-09d7db38a5e898f3828e2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0mvi-7930000000-bdaa022359948f9907752017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0079000000-86dbe7fcdf4762e171e62021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-5980000000-f6c0e18400cdcb28f00e2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-066u-2900000000-1546bff373e8665835812021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ap0-0594000000-1fe104ecc7fb2d93e5ec2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ap0-4972000000-302b5774c5d8dc99eeb22021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014l-9300000000-10aa344c996bc16c51c22021-09-22View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference