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Showing Compound N-trans-Feruloyloctopamine (FDB010779)

Record Information
Version1.0
Creation date2010-04-08 22:09:18 UTC
Update date2019-11-26 03:04:06 UTC
Primary IDFDB010779
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameN-trans-Feruloyloctopamine
DescriptionN-trans-Feruloyloctopamine 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-Feruloyloctopamine is found, on average, in the highest concentration within a few different foods, such as yellow bell peppers (Capsicum annuum), red bell peppers (Capsicum annuum), and peppers (Capsicum annuum) and in a lower concentration in orange bell peppers (Capsicum annuum) and green bell peppers (Capsicum annuum). N-trans-Feruloyloctopamine has also been detected, but not quantified in, several different foods, such as eggplants (Solanum melongena), fruits, herbs and spices, italian sweet red peppers (Capsicum annuum), and potatos (Solanum tuberosum). This could make N-trans-feruloyloctopamine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on N-trans-Feruloyloctopamine.
CAS Number66648-44-0
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.048 g/LALOGPS
logP1.61ALOGPS
logP1.88ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)9.33ChemAxon
pKa (Strongest Basic)1.11ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area99.02 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity90.78 m³·mol⁻¹ChemAxon
Polarizability34.9 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC18H19NO5
IUPAC name(2E)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
InChI IdentifierInChI=1S/C18H19NO5/c1-24-17-10-12(2-8-15(17)21)3-9-18(23)19-11-16(22)13-4-6-14(20)7-5-13/h2-10,16,20-22H,11H2,1H3,(H,19,23)/b9-3+
InChI KeyVJSCHQMOTSXAKB-YCRREMRBSA-N
Isomeric SMILESCOC1=CC(\C=C\C(=O)NCC(O)C2=CC=C(O)C=C2)=CC=C1O
Average Molecular Weight329.3472
Monoisotopic Molecular Weight329.126322723
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
  • Anisole
  • Phenoxy compound
  • Phenol ether
  • Styrene
  • Methoxybenzene
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Carboxamide group
  • Carboxylic acid derivative
  • Ether
  • Organic oxygen compound
  • Aromatic alcohol
  • Organic nitrogen compound
  • Organic oxide
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organonitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSN-trans-Feruloyloctopamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0229-3922000000-70a98890dfafb6fb93a7Spectrum
Predicted GC-MSN-trans-Feruloyloctopamine, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001i-4160490000-84d4224a354d6bc292d0Spectrum
Predicted GC-MSN-trans-Feruloyloctopamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - , positivesplash10-002b-0900000000-ee476b7a2a64a0fde0c52017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-01t9-0914000000-c22dc038cc81578febd22021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-004i-0900000000-0475d75f1df32fa4e1cc2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-03di-0921000000-da4bf1c4510c680ed3d12021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-03di-0109000000-fa82a2adb5754c3aa4772021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-001i-0900000000-04918079add60c49ec642021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0w30-0906000000-b9cb734c887dcf756d5a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f89-0900000000-b691ce4e80debd4f00e52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-008a-1900000000-f5f510b5c1690842dc3e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0309000000-7619637282219a3cd8892016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01r6-0904000000-795837b829982fc9f11e2016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-4900000000-3c40a3ce4f081c61f24c2016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0109000000-b25010531c9363553a872021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03gu-1903000000-4af2ab95365302b621f52021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0016-1910000000-e5f51a91c189bed734fd2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03e9-0409000000-e1c902310c68290b04042021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0925000000-e86b4eff0c7f68c4d29c2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-2910000000-9619bbe6a050c19b62ba2021-09-25View Spectrum
NMRNot Available
ChemSpider ID22913041
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID24096391
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32805
CRC / DFC (Dictionary of Food Compounds) IDFFG71-J:FON87-M
EAFUS IDNot Available
Dr. Duke IDN-TRANS-FERULOYL-OCTOPAMINE
BIGG IDNot Available
KNApSAcK IDC00035344
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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.