Record Information
Version1.0
Creation date2020-04-06 11:46:27 UTC
Update date2020-04-06 23:43:22 UTC
Primary IDFDB111904
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameHydroxyprolyl-Tyrosine
DescriptionHydroxyprolyl-Tyrosine, also known as HP-y dipeptide or hpro-tyr, belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Hydroxyprolyl-Tyrosine 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 hydroxyprolyl-tyrosine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Hydroxyprolyl-Tyrosine.
CAS NumberNot Available
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility2.97 g/LALOGPS
logP-2ALOGPS
logP-2.9ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)3.39ChemAxon
pKa (Strongest Basic)8.97ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area118.89 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity73.28 m³·mol⁻¹ChemAxon
Polarizability29.43 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC14H18N2O5
IUPAC name3-(4-hydroxyphenyl)-2-[(4-hydroxypyrrolidin-2-yl)formamido]propanoic acid
InChI IdentifierInChI=1S/C14H18N2O5/c17-9-3-1-8(2-4-9)5-12(14(20)21)16-13(19)11-6-10(18)7-15-11/h1-4,10-12,15,17-18H,5-7H2,(H,16,19)(H,20,21)
InChI KeyKYOLCXJAAOGMSB-UHFFFAOYSA-N
Isomeric SMILESOC1CNC(C1)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O
Average Molecular Weight294.3031
Monoisotopic Molecular Weight294.121571696
Classification
Description Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentPeptides
Alternative Parents
Substituents
  • Alpha peptide
  • Tyrosine or derivatives
  • Phenylalanine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • 3-phenylpropanoic-acid
  • Alpha-amino acid or derivatives
  • Amphetamine or derivatives
  • Phenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Benzenoid
  • Monocyclic benzene moiety
  • Pyrrolidine
  • Amino acid or derivatives
  • Secondary alcohol
  • 1,2-aminoalcohol
  • Amino acid
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid
  • Secondary aliphatic amine
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Secondary amine
  • Alcohol
  • Organic oxygen compound
  • Amine
  • Organopnictogen compound
  • Organic oxide
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic nitrogen 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-MS
TypeDescriptionSplash KeyView
Predicted GC-MSHydroxyprolyl-Tyrosine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4m-9530000000-957bbf6cd8996eddc259Spectrum
Predicted GC-MSHydroxyprolyl-Tyrosine, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4i-2900400000-3675938dfea57c2bd086Spectrum
Predicted GC-MSHydroxyprolyl-Tyrosine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-1190000000-43006e099561f390dad42017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00li-9650000000-e5af7a5ec535fa8a80ef2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9200000000-7fd27b00be8e7d7c92742017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0190000000-6fed33c4a0cd13eb78d02017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-003u-1970000000-ccb8ac4e8a0ce4bdd2a02017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01x3-8900000000-7fb59c7f8b58f30c4f3c2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0190000000-f5e968b51a19099b8f892021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01pa-2910000000-b54a3a07d6a5f84689b22021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00xr-9510000000-2db683ac5e97447271192021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0390000000-09d61e919ab9650f5e5c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01x0-2910000000-0218e460ecfd4b0188a12021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00dl-9710000000-bd0267f6415e02e4b4902021-09-22View 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