Record Information
Version1.0
Creation date2020-04-03 17:07:46 UTC
Update date2020-04-03 17:07:48 UTC
Primary IDFDB098396
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePhe-Phe-Pro-Arg
DescriptionPhe-Phe-Pro-Arg belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Phe-Phe-Pro-Arg has been detected, but not quantified in, milk (cow). This could make phe-phe-pro-arg a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Phe-Phe-Pro-Arg.
CAS NumberNot Available
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.036 g/LALOGPS
logP-1ALOGPS
logP-2ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)3.16ChemAxon
pKa (Strongest Basic)12.04ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area210.71 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity163.79 m³·mol⁻¹ChemAxon
Polarizability60.55 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC29H39N7O5
IUPAC name2-{[(1-{2-[(2-amino-1-hydroxy-3-phenylpropylidene)amino]-3-phenylpropanoyl}pyrrolidin-2-yl)(hydroxy)methylidene]amino}-5-carbamimidamidopentanoic acid
InChI IdentifierInChI=1S/C29H39N7O5/c30-21(17-19-9-3-1-4-10-19)25(37)35-23(18-20-11-5-2-6-12-20)27(39)36-16-8-14-24(36)26(38)34-22(28(40)41)13-7-15-33-29(31)32/h1-6,9-12,21-24H,7-8,13-18,30H2,(H,34,38)(H,35,37)(H,40,41)(H4,31,32,33)
InChI KeyANAFHSULEWIOPZ-UHFFFAOYSA-N
Isomeric SMILESNC(CC1=CC=CC=C1)C(O)=NC(CC1=CC=CC=C1)C(=O)N1CCCC1C(O)=NC(CCCNC(N)=N)C(O)=O
Average Molecular Weight565.675
Monoisotopic Molecular Weight565.301267384
Classification
Description Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentOligopeptides
Alternative Parents
Substituents
  • Alpha-oligopeptide
  • Phenylalanine or derivatives
  • Proline or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Alpha-amino acid or derivatives
  • Amphetamine or derivatives
  • N-acylpyrrolidine
  • Pyrrolidine carboxylic acid or derivatives
  • Pyrrolidine-2-carboxamide
  • Aralkylamine
  • Fatty amide
  • Monocyclic benzene moiety
  • Benzenoid
  • Fatty acyl
  • Pyrrolidine
  • Tertiary carboxylic acid amide
  • Guanidine
  • Amino acid or derivatives
  • Carboxamide group
  • Amino acid
  • Secondary carboxylic acid amide
  • Organoheterocyclic compound
  • Carboximidamide
  • Propargyl-type 1,3-dipolar organic compound
  • Azacycle
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic 1,3-dipolar compound
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Carbonyl group
  • Organooxygen compound
  • Organic oxide
  • Primary amine
  • Amine
  • Organic oxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00xr-1821290000-fb9f5878fccb26f6fbbb2019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-1921000000-986664fe2c4cc19c22832019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-8910000000-73e368d81f13f0846d852019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-022a-1100190000-59eedd783f9d7147067f2019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0adi-7533490000-d1cd1eacbf807a0faa9d2019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9420000000-36af70ea684bcedc31042019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0105090000-50a58d69b8bb3fdfbf552021-10-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006x-8933250000-e004debfd964c54773222021-10-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dl-7910000000-53b5c911bf1ee0fb56702021-10-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0000090000-88a3aa96272038e6ed122021-10-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01oy-5521980000-d229b3415769b1da1faf2021-10-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9120000000-aa88b887662337e799d82021-10-22View 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