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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-06 21:03:39 UTC
Update Date2021-09-14 15:37:04 UTC
HMDB IDHMDB0029090
Secondary Accession Numbers
  • HMDB29090
Metabolite Identification
Common NameTryptophyl-Phenylalanine
DescriptionTryptophyl-Phenylalanine is a dipeptide composed of tryptophan and phenylalanine. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis. This dipeptide has not yet been identified in human tissues or biofluids and so it is classified as an 'Expected' metabolite.
Structure
Data?1582753374
Synonyms
ValueSource
L-Tryptophyl-L-phenylalanineHMDB
TRP-PheHMDB
Tryptophan phenylalanine dipeptideHMDB
Tryptophan-phenylalanine dipeptideHMDB
TryptophylphenylalanineHMDB
W-F DipeptideHMDB
WF DipeptideHMDB
2-{[2-amino-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-3-phenylpropanoateHMDB
Chemical FormulaC20H21N3O3
Average Molecular Weight351.399
Monoisotopic Molecular Weight351.158291553
IUPAC Name2-[2-amino-3-(1H-indol-3-yl)propanamido]-3-phenylpropanoic acid
Traditional Nametrp-phe
CAS Registry NumberNot Available
SMILES
NC(CC1=CNC2=C1C=CC=C2)C(=O)NC(CC1=CC=CC=C1)C(O)=O
InChI Identifier
InChI=1S/C20H21N3O3/c21-16(11-14-12-22-17-9-5-4-8-15(14)17)19(24)23-18(20(25)26)10-13-6-2-1-3-7-13/h1-9,12,16,18,22H,10-11,21H2,(H,23,24)(H,25,26)
InChI KeyIMMPMHKLUUZKAZ-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
  • Phenylalanine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • Alpha-amino acid amide
  • Triptan
  • 3-phenylpropanoic-acid
  • Alpha-amino acid or derivatives
  • Amphetamine or derivatives
  • 3-alkylindole
  • Indole or derivatives
  • Indole
  • Aralkylamine
  • Benzenoid
  • Fatty acyl
  • Substituted pyrrole
  • Monocyclic benzene moiety
  • Fatty amide
  • Pyrrole
  • Heteroaromatic compound
  • Amino acid or derivatives
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Amino acid
  • Azacycle
  • Carboxylic acid
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Primary amine
  • Amine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Primary aliphatic amine
  • Organopnictogen compound
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP0.03Extrapolated
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.016 g/LALOGPS
logP10(-0.02) g/LALOGPS
logP10(0.032) g/LChemAxon
logS10(-4.4) g/LALOGPS
pKa (Strongest Acidic)3.78ChemAxon
pKa (Strongest Basic)7.96ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area108.21 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity98.12 m³·mol⁻¹ChemAxon
Polarizability37.18 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+182.02431661259
DarkChem[M-H]-177.99431661259

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Tryptophyl-PhenylalanineNC(CC1=CNC2=C1C=CC=C2)C(=O)NC(CC1=CC=CC=C1)C(O)=O4556.3Standard polar33892256
Tryptophyl-PhenylalanineNC(CC1=CNC2=C1C=CC=C2)C(=O)NC(CC1=CC=CC=C1)C(O)=O2684.1Standard non polar33892256
Tryptophyl-PhenylalanineNC(CC1=CNC2=C1C=CC=C2)C(=O)NC(CC1=CC=CC=C1)C(O)=O3459.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Tryptophyl-Phenylalanine,1TMS,isomer #1C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)NC(=O)C(N)CC1=C[NH]C2=CC=CC=C123168.0Semi standard non polar33892256
Tryptophyl-Phenylalanine,1TMS,isomer #2C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CC=CC=C1)C(=O)O3242.8Semi standard non polar33892256
Tryptophyl-Phenylalanine,1TMS,isomer #3C[Si](C)(C)N1C=C(CC(N)C(=O)NC(CC2=CC=CC=C2)C(=O)O)C2=CC=CC=C213273.3Semi standard non polar33892256
Tryptophyl-Phenylalanine,1TMS,isomer #4C[Si](C)(C)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)C(CC1=CC=CC=C1)C(=O)O3256.1Semi standard non polar33892256
Tryptophyl-Phenylalanine,2TMS,isomer #1C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C3187.4Semi standard non polar33892256
Tryptophyl-Phenylalanine,2TMS,isomer #1C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C3065.3Standard non polar33892256
Tryptophyl-Phenylalanine,2TMS,isomer #2C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C3194.7Semi standard non polar33892256
Tryptophyl-Phenylalanine,2TMS,isomer #2C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C3068.5Standard non polar33892256
Tryptophyl-Phenylalanine,2TMS,isomer #3C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)NC(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C123179.2Semi standard non polar33892256
Tryptophyl-Phenylalanine,2TMS,isomer #3C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)NC(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C123006.3Standard non polar33892256
Tryptophyl-Phenylalanine,2TMS,isomer #4C[Si](C)(C)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C3365.1Semi standard non polar33892256
Tryptophyl-Phenylalanine,2TMS,isomer #4C[Si](C)(C)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C3211.8Standard non polar33892256
Tryptophyl-Phenylalanine,2TMS,isomer #5C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=CC=CC=C1)C(=O)O3268.7Semi standard non polar33892256
Tryptophyl-Phenylalanine,2TMS,isomer #5C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=CC=CC=C1)C(=O)O3126.6Standard non polar33892256
Tryptophyl-Phenylalanine,2TMS,isomer #6C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C3227.8Semi standard non polar33892256
Tryptophyl-Phenylalanine,2TMS,isomer #6C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C3150.0Standard non polar33892256
Tryptophyl-Phenylalanine,2TMS,isomer #7C[Si](C)(C)N(C(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(CC1=CC=CC=C1)C(=O)O3207.6Semi standard non polar33892256
Tryptophyl-Phenylalanine,2TMS,isomer #7C[Si](C)(C)N(C(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(CC1=CC=CC=C1)C(=O)O3141.5Standard non polar33892256
Tryptophyl-Phenylalanine,3TMS,isomer #1C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C3325.7Semi standard non polar33892256
Tryptophyl-Phenylalanine,3TMS,isomer #1C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C3177.0Standard non polar33892256
Tryptophyl-Phenylalanine,3TMS,isomer #2C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C3189.8Semi standard non polar33892256
Tryptophyl-Phenylalanine,3TMS,isomer #2C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C3069.8Standard non polar33892256
Tryptophyl-Phenylalanine,3TMS,isomer #3C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C3202.2Semi standard non polar33892256
Tryptophyl-Phenylalanine,3TMS,isomer #3C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C3123.9Standard non polar33892256
Tryptophyl-Phenylalanine,3TMS,isomer #4C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N(C(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C3156.7Semi standard non polar33892256
Tryptophyl-Phenylalanine,3TMS,isomer #4C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N(C(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C3083.1Standard non polar33892256
Tryptophyl-Phenylalanine,3TMS,isomer #5C[Si](C)(C)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C3359.0Semi standard non polar33892256
Tryptophyl-Phenylalanine,3TMS,isomer #5C[Si](C)(C)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C3235.7Standard non polar33892256
Tryptophyl-Phenylalanine,3TMS,isomer #6C[Si](C)(C)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(CC1=CC=CC=C1)C(=O)O3365.4Semi standard non polar33892256
Tryptophyl-Phenylalanine,3TMS,isomer #6C[Si](C)(C)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(CC1=CC=CC=C1)C(=O)O3259.3Standard non polar33892256
Tryptophyl-Phenylalanine,3TMS,isomer #7C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C3211.1Semi standard non polar33892256
Tryptophyl-Phenylalanine,3TMS,isomer #7C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C3176.6Standard non polar33892256
Tryptophyl-Phenylalanine,4TMS,isomer #1C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3383.1Semi standard non polar33892256
Tryptophyl-Phenylalanine,4TMS,isomer #1C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3245.2Standard non polar33892256
Tryptophyl-Phenylalanine,4TMS,isomer #2C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C3339.6Semi standard non polar33892256
Tryptophyl-Phenylalanine,4TMS,isomer #2C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C3205.2Standard non polar33892256
Tryptophyl-Phenylalanine,4TMS,isomer #3C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C3205.2Semi standard non polar33892256
Tryptophyl-Phenylalanine,4TMS,isomer #3C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C3137.1Standard non polar33892256
Tryptophyl-Phenylalanine,4TMS,isomer #4C[Si](C)(C)N(C(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(CC1=CC=CC=C1)C(=O)O3391.6Semi standard non polar33892256
Tryptophyl-Phenylalanine,4TMS,isomer #4C[Si](C)(C)N(C(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)C(CC1=CC=CC=C1)C(=O)O3295.1Standard non polar33892256
Tryptophyl-Phenylalanine,5TMS,isomer #1C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3401.3Semi standard non polar33892256
Tryptophyl-Phenylalanine,5TMS,isomer #1C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3276.5Standard non polar33892256
Tryptophyl-Phenylalanine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)NC(=O)C(N)CC1=C[NH]C2=CC=CC=C123500.1Semi standard non polar33892256
Tryptophyl-Phenylalanine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CC=CC=C1)C(=O)O3513.4Semi standard non polar33892256
Tryptophyl-Phenylalanine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1C=C(CC(N)C(=O)NC(CC2=CC=CC=C2)C(=O)O)C2=CC=CC=C213521.7Semi standard non polar33892256
Tryptophyl-Phenylalanine,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)C(CC1=CC=CC=C1)C(=O)O3544.3Semi standard non polar33892256
Tryptophyl-Phenylalanine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C3651.1Semi standard non polar33892256
Tryptophyl-Phenylalanine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C3474.4Standard non polar33892256
Tryptophyl-Phenylalanine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C3748.6Semi standard non polar33892256
Tryptophyl-Phenylalanine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N(C(=O)C(N)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C3466.5Standard non polar33892256
Tryptophyl-Phenylalanine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)NC(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C123657.6Semi standard non polar33892256
Tryptophyl-Phenylalanine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)NC(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C123399.6Standard non polar33892256
Tryptophyl-Phenylalanine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C3870.0Semi standard non polar33892256
Tryptophyl-Phenylalanine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)NC(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C3554.9Standard non polar33892256
Tryptophyl-Phenylalanine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=CC=CC=C1)C(=O)O3683.5Semi standard non polar33892256
Tryptophyl-Phenylalanine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=CC=CC=C1)C(=O)O3489.7Standard non polar33892256
Tryptophyl-Phenylalanine,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C3733.2Semi standard non polar33892256
Tryptophyl-Phenylalanine,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C3527.0Standard non polar33892256
Tryptophyl-Phenylalanine,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)N(C(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(CC1=CC=CC=C1)C(=O)O3716.5Semi standard non polar33892256
Tryptophyl-Phenylalanine,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)N(C(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(CC1=CC=CC=C1)C(=O)O3480.7Standard non polar33892256
Tryptophyl-Phenylalanine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4018.9Semi standard non polar33892256
Tryptophyl-Phenylalanine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3724.7Standard non polar33892256
Tryptophyl-Phenylalanine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C3778.0Semi standard non polar33892256
Tryptophyl-Phenylalanine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C3620.4Standard non polar33892256
Tryptophyl-Phenylalanine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3873.7Semi standard non polar33892256
Tryptophyl-Phenylalanine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3699.8Standard non polar33892256
Tryptophyl-Phenylalanine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N(C(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C3840.2Semi standard non polar33892256
Tryptophyl-Phenylalanine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N(C(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C3598.7Standard non polar33892256
Tryptophyl-Phenylalanine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C4048.9Semi standard non polar33892256
Tryptophyl-Phenylalanine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)NC(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C3721.9Standard non polar33892256
Tryptophyl-Phenylalanine,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)C(=O)O4108.0Semi standard non polar33892256
Tryptophyl-Phenylalanine,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)C(=O)O3773.7Standard non polar33892256
Tryptophyl-Phenylalanine,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C3863.7Semi standard non polar33892256
Tryptophyl-Phenylalanine,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C3679.5Standard non polar33892256
Tryptophyl-Phenylalanine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4236.9Semi standard non polar33892256
Tryptophyl-Phenylalanine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3958.7Standard non polar33892256
Tryptophyl-Phenylalanine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4150.6Semi standard non polar33892256
Tryptophyl-Phenylalanine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3866.3Standard non polar33892256
Tryptophyl-Phenylalanine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3969.7Semi standard non polar33892256
Tryptophyl-Phenylalanine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3829.4Standard non polar33892256
Tryptophyl-Phenylalanine,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)C(=O)O4258.4Semi standard non polar33892256
Tryptophyl-Phenylalanine,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)C(=O)O3924.8Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Tryptophyl-Phenylalanine GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-8912000000-d0adab48c4161b1f36d62017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tryptophyl-Phenylalanine GC-MS (1 TMS) - 70eV, Positivesplash10-0a4i-5915000000-2a3223801c8700750df52017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tryptophyl-Phenylalanine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tryptophyl-Phenylalanine 10V, Positive-QTOFsplash10-0pbi-1609000000-dbbdb4f37215f0a3da8e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tryptophyl-Phenylalanine 20V, Positive-QTOFsplash10-052f-0901000000-6f43d1ee712ed99e0b1e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tryptophyl-Phenylalanine 40V, Positive-QTOFsplash10-000x-3900000000-d1369b052dc80f0280e62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tryptophyl-Phenylalanine 10V, Negative-QTOFsplash10-0udi-0009000000-0a5fc8014e1aa1f805282017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tryptophyl-Phenylalanine 20V, Negative-QTOFsplash10-114i-2849000000-8b520a421aa3f02bc9342017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tryptophyl-Phenylalanine 40V, Negative-QTOFsplash10-022l-5900000000-2a7559224fed53b842f62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tryptophyl-Phenylalanine 10V, Positive-QTOFsplash10-0udr-0409000000-bd54f1f2f4cf1cf9fae02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tryptophyl-Phenylalanine 20V, Positive-QTOFsplash10-0006-0900000000-a0b8d39df3f95aeadc9c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tryptophyl-Phenylalanine 40V, Positive-QTOFsplash10-0006-1900000000-4b8b86528451a712e5b52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tryptophyl-Phenylalanine 10V, Negative-QTOFsplash10-0udi-0109000000-c258c1bbcd4af7ce77882021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tryptophyl-Phenylalanine 20V, Negative-QTOFsplash10-0udi-3914000000-b25bdd744098e44437652021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tryptophyl-Phenylalanine 40V, Negative-QTOFsplash10-0gdl-2900000000-c229476cfc7bda2699e32021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer
details
Associated Disorders and Diseases
Disease References
Colorectal cancer
  1. Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB112094
KNApSAcK IDNot Available
Chemspider ID3627800
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound4427709
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Molnar J, Engi H, Mandi Y, Somlai C, Penke B, Szabo A, Orosz A: Effects of nontoxic heat shock protein 90 inhibitor peptide derivatives on reversal of MDR of tumor cells. In Vivo. 2007 Mar-Apr;21(2):429-33. [PubMed:17436599 ]
  2. Hagiwara D, Miyake H, Morimoto H, Murai M, Fujii T, Matsuo M: Studies on neurokinin antagonists. 1. The design of novel tripeptides possessing the glutaminyl-D-tryptophylphenylalanine sequence as substance P antagonists. J Med Chem. 1992 May 29;35(11):2015-25. [PubMed:1375965 ]