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Showing Compound N-trans-Feruloyl-4-O-methyldopamine (FDB019403)

Record Information
Version1.0
Creation date2010-04-08 22:14:20 UTC
Update date2019-11-26 03:17:27 UTC
Primary IDFDB019403
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameN-trans-Feruloyl-4-O-methyldopamine
DescriptionN-trans-Feruloyl-4-O-methyldopamine 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-trans-Feruloyl-4-O-methyldopamine has been detected, but not quantified in, breakfast cereal and cereals and cereal products. This could make N-trans-feruloyl-4-O-methyldopamine a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on N-trans-Feruloyl-4-O-methyldopamine.
CAS Number78510-20-0
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
N-trans-Feruloyl-4-O-methyldopaminedb_source
Predicted Properties
PropertyValueSource
Water Solubility0.022 g/LALOGPS
logP2.38ALOGPS
logP2.64ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)9.59ChemAxon
pKa (Strongest Basic)1.21ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area88.02 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity96.03 m³·mol⁻¹ChemAxon
Polarizability37.14 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC19H21NO5
IUPAC name(2E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(3-hydroxy-4-methoxyphenyl)ethyl]prop-2-enamide
InChI IdentifierInChI=1S/C19H21NO5/c1-24-17-7-4-14(11-16(17)22)9-10-20-19(23)8-5-13-3-6-15(21)18(12-13)25-2/h3-8,11-12,21-22H,9-10H2,1-2H3,(H,20,23)/b8-5+
InChI KeyACSWAJLDOHJFNA-VMPITWQZSA-N
Isomeric SMILESCOC1=CC(\C=C\C(=O)NCCC2=CC(O)=C(OC)C=C2)=CC=C1O
Average Molecular Weight343.3737
Monoisotopic Molecular Weight343.141972787
Classification
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
  • Methoxyphenol
  • Phenoxy compound
  • Anisole
  • 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
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 66.46%; H 6.16%; N 4.08%; O 23.30%DFC
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-MSN-trans-Feruloyl-4-O-methyldopamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0kdj-0922000000-5d0f5d04c37abd06a0b8Spectrum
Predicted GC-MSN-trans-Feruloyl-4-O-methyldopamine, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-2070900000-fb10280b8c26eb66e1d8Spectrum
Predicted GC-MSN-trans-Feruloyl-4-O-methyldopamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014l-0903000000-f53af67ba1989d0bbf382016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014j-0900000000-e7a11234b6c6a85389242016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gi4-2900000000-a90acac9719ae967def02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0309000000-b5b82a69ed51f51a810b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0915000000-d08280ab3e70daf3b0d52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-2900000000-abd96e6d8acc80c426fe2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0209000000-a372e94dd5733c21adcb2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udl-0914000000-f5bf5d0dec0b8c1364442021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uka-1920000000-85284c736ec11bb6a9ca2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0009000000-76cabea5a8acbef10e7d2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000f-0925000000-da8ba4989a303a49cf5b2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00ec-0931000000-ed6fde32e8028837aafc2021-09-24View Spectrum
NMRNot Available
ChemSpider ID30777365
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID14412557
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39755
CRC / DFC (Dictionary of Food Compounds) IDHJQ51-Z:LXN48-A
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