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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2022-09-09 20:35:34 UTC
Update Date2022-09-22 18:34:49 UTC
HMDB IDHMDB0341349
Secondary Accession NumbersNone
Metabolite Identification
Common NameN-Caffeoyl-O-methyltyramine
DescriptionN-Caffeoyl-O-methyltyramine, also known as 7'-DP-mpe-p, belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated. N-Caffeoyl-O-methyltyramine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on N-Caffeoyl-O-methyltyramine.
Structure
Thumb
Synonyms
ValueSource
7'-(3',4'-Dihydroxyphenyl)-N-[(4-methoxyphenyl)ethyl]propenamideChEBI
7'-(3',4'-Dihydroxyphenyl)-N-((4-methoxyphenyl)ethyl)propenamideMeSH
7'-DP-MPE-pMeSH
Chemical FormulaC18H19NO4
Average Molecular Weight313.353
Monoisotopic Molecular Weight313.131408096
IUPAC Name(2E)-3-(3,4-dihydroxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enimidic acid
Traditional Name(2E)-3-(3,4-dihydroxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enimidic acid
CAS Registry NumberNot Available
SMILES
[H]\C(=C(\[H])C1=CC(O)=C(O)C=C1)C(O)=NCCC1=CC=C(OC)C=C1
InChI Identifier
InChI=1S/C18H19NO4/c1-23-15-6-2-13(3-7-15)10-11-19-18(22)9-5-14-4-8-16(20)17(21)12-14/h2-9,12,20-21H,10-11H2,1H3,(H,19,22)/b9-5+
InChI KeyJRKPLTBLTYEYJJ-WEVVVXLNSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCinnamic acids and derivatives
Sub ClassHydroxycinnamic acids and derivatives
Direct ParentHydroxycinnamic acids and derivatives
Alternative Parents
Substituents
  • Cinnamic acid amide
  • Hydroxycinnamic acid or derivatives
  • Phenoxy compound
  • Anisole
  • Catechol
  • Methoxybenzene
  • Styrene
  • Phenol ether
  • Alkyl aryl ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Carboxylic acid derivative
  • Ether
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Organic oxygen compound
  • Organonitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.98ChemAxon
pKa (Strongest Acidic)4.33ChemAxon
pKa (Strongest Basic)6.34ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area82.28 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity90.09 m³·mol⁻¹ChemAxon
Polarizability34.54 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Kovats Retention Indices

Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDC00053989
Chemspider ID8578720
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10403282
PDB IDNot Available
ChEBI ID65700
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. Simon-Manso Y, Marupaka R, Yan X, Liang Y, Telu KH, Mirokhin Y, Stein SE: Mass Spectrometry Fingerprints of Small-Molecule Metabolites in Biofluids: Building a Spectral Library of Recurrent Spectra for Urine Analysis. Anal Chem. 2019 Sep 17;91(18):12021-12029. doi: 10.1021/acs.analchem.9b02977. Epub 2019 Aug 30. [PubMed:31424920 ]