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Showing Compound Glutamylphenylalanine (FDB112370)

Record Information
Version1.0
Creation date2020-04-20 20:00:57 UTC
Update date2020-04-21 18:03:39 UTC
Primary IDFDB112370
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameGlutamylphenylalanine
DescriptionGlutamylphenylalanine 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. Glutamylphenylalanine has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make glutamylphenylalanine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Glutamylphenylalanine.
CAS NumberNot Available
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
α-Glu-PheHMDB
α-L-Glu-L-PheHMDB
α-GlutamylphenylalanineHMDB
α-L-Glutamyl-L-phenylalanineHMDB
L-α-Glutamyl-L-phenylalanineHMDB
N-α-GlutamylphenylalanineHMDB
N-α-L-Glutamyl-L-phenylalanineHMDB
N-L-α-GlutamylphenylalanineHMDB
N-L-α-Glutamyl-L-phenylalanineHMDB
alpha-Glu-PheHMDB
alpha-L-Glu-L-PheHMDB
alpha-GlutamylphenylalanineHMDB
alpha-L-Glutamyl-L-phenylalanineHMDB
L-alpha-Glutamyl-L-phenylalanineHMDB
N-alpha-GlutamylphenylalanineHMDB
N-alpha-L-Glutamyl-L-phenylalanineHMDB
N-L-alpha-GlutamylphenylalanineHMDB
N-L-alpha-Glutamyl-L-phenylalanineHMDB
4-Amino-N-(α-carboxyphenethyl)-glutaramic acidHMDB
4-Amino-N-(alpha-carboxyphenethyl)-glutaramic acidHMDB
GlutamylphenylalanineHMDB
Glu-PheHMDB
L-Glu-L-PheHMDB
L-Glutamyl-L-phenylalanineHMDB
N-GlutamylphenylalanineHMDB
N-L-Glutamyl-L-phenylalanineHMDB
Glutamyl-phenylalanineHMDB
Glutamic acid phenylalanine dipeptideHMDB
Glutamate phenylalanine dipeptideHMDB
Glutamic acid-phenylalanine dipeptideHMDB
Glutamate-phenylalanine dipeptideHMDB
E-F dipeptideHMDB
EF dipeptideHMDB
(4S)-4-Amino-4-{[(1S)-1-carboxy-2-phenylethyl]-C-hydroxycarbonimidoyl}butanoateGenerator
Predicted Properties
PropertyValueSource
Water Solubility0.63 g/LALOGPS
logP-2.2ALOGPS
logP-2.4ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)3.33ChemAxon
pKa (Strongest Basic)8.45ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area129.72 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity73.2 m³·mol⁻¹ChemAxon
Polarizability29.03 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC14H18N2O5
IUPAC name(4S)-4-amino-4-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}butanoic acid
InChI IdentifierInChI=1S/C14H18N2O5/c15-10(6-7-12(17)18)13(19)16-11(14(20)21)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8,15H2,(H,16,19)(H,17,18)(H,20,21)/t10-,11-/m0/s1
InChI KeyXMBSYZWANAQXEV-QWRGUYRKSA-N
Isomeric SMILESN[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O
Average Molecular Weight294.307
Monoisotopic Molecular Weight294.121571688
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
  • Phenylalanine or derivatives
  • Glutamic acid or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-l-alpha-amino acid
  • Alpha-amino acid amide
  • 3-phenylpropanoic-acid
  • Alpha-amino acid or derivatives
  • Amphetamine or derivatives
  • Amino fatty acid
  • Fatty amide
  • Dicarboxylic acid or derivatives
  • N-acyl-amine
  • Fatty acyl
  • Monocyclic benzene moiety
  • Benzenoid
  • Carboxamide group
  • Amino acid or derivatives
  • Amino acid
  • Secondary carboxylic acid amide
  • Carboxylic acid
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Organonitrogen compound
  • Organooxygen compound
  • Carbonyl group
  • Primary amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Amine
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSGlutamylphenylalanine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004j-1290000000-6e7a89e0ccf962fb5e2f2019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0v4r-7950000000-6c8690dfd7caca35021c2019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9100000000-a0615d4fefd879e5ecdd2019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0090000000-555568e3635280fb2f882019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01r5-1690000000-071b51f05fbd44ebf0ab2019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-024l-6900000000-1519412911f76dca73cd2019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0690000000-19f7e6715ce7f7db424f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0h01-2920000000-d66278578b846b697d722021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fr7-8900000000-5047d98ff9fd1a7a96d12021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00r2-0960000000-2006e59b0fce891a19682021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0089-9500000000-708d0b33dbe706710bc32021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9200000000-994612eebdd664c996e32021-09-22View 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
FoodReference
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