Record Information
Version1.0
Creation date2015-05-07 20:58:14 UTC
Update date2019-11-26 03:22:08 UTC
Primary IDFDB031080
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namep-coumaroyltyramine
DescriptionP-coumaroyltyramine belongs to coumaric acids and derivatives class of compounds. Those are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. P-coumaroyltyramine is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). P-coumaroyltyramine can be found in a number of food items such as small-leaf linden, mamey sapote, pepper (c. frutescens), and beech nut, which makes P-coumaroyltyramine a potential biomarker for the consumption of these food products.
CAS NumberNot Available
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.016 g/LALOGPS
logP2.58ALOGPS
logP2.96ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)9.16ChemAxon
pKa (Strongest Basic)-0.39ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area69.56 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity83.11 m³·mol⁻¹ChemAxon
Polarizability31.11 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC17H17NO3
IUPAC name3-(4-hydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
InChI IdentifierInChI=1S/C17H17NO3/c19-15-6-1-13(2-7-15)5-10-17(21)18-12-11-14-3-8-16(20)9-4-14/h1-10,19-20H,11-12H2,(H,18,21)
InChI KeyRXGUTQNKCXHALN-UHFFFAOYSA-N
Isomeric SMILESOC1=CC=C(CCNC(=O)C=CC2=CC=C(O)C=C2)C=C1
Average Molecular Weight283.327
Monoisotopic Molecular Weight283.120843411
Classification
Description Belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCinnamic acids and derivatives
Sub ClassHydroxycinnamic acids and derivatives
Direct ParentCoumaric acids and derivatives
Alternative Parents
Substituents
  • Cinnamic acid amide
  • Coumaric acid or derivatives
  • Styrene
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Carboxylic acid derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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, Positivesplash10-001i-0980000000-cdbe1c1dc357b8a8f6a62019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dr-0900000000-1d3155db6a5ad2b7e7e92019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fu-5900000000-ab767e294adc2dc6226e2019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0290000000-6d90c6cc1011795094472019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01qi-0950000000-20ba398a87239427dfdc2019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-6900000000-751cb1cdb8fed42f5b6c2019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0490000000-eb6448de7547cc12159f2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00e9-0940000000-110219e85b66ace2e7eb2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0600-3900000000-3336c5e4da5dd7892b8a2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0190000000-1ca5c616e12c1f59d6cd2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-053r-1970000000-ba1058b269f97d0521a52021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-2920000000-5ba4c40be33856ee3b0d2021-10-21View 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
AbaloneExpected but not quantifiedNot AvailableInferred by geno/metabolomic analysis
AbiyuchExpected but not quantifiedNot AvailableInferred by geno/metabolomic analysis
AcerolaExpected but not quantifiedNot AvailableInferred by geno/metabolomic analysis
AcornExpected but not quantifiedNot AvailableInferred by geno/metabolomic analysis
Adzuki beanExpected but not quantifiedNot AvailableInferred by geno/metabolomic analysis
AgarExpected but not quantifiedNot AvailableInferred by geno/metabolomic analysis
AgaveExpected but not quantifiedNot AvailableInferred by geno/metabolomic analysis
Alaska blueberryExpected but not quantifiedNot AvailableInferred by geno/metabolomic analysis
Alaska wild rhubarbExpected but not quantifiedNot AvailableInferred by geno/metabolomic analysis
AlfalfaExpected but not quantifiedNot AvailableInferred by geno/metabolomic analysis
Showing 1 to 10 of 461 entries
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