Survey with prize
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:27:32 UTC
Update Date2019-01-11 19:51:42 UTC
HMDB IDHMDB0036326
Secondary Accession Numbers
  • HMDB36326
Metabolite Identification
Common NameN-[(4-Hydroxy-3-methoxyphenyl)methyl]octanamide
DescriptionN-[(4-Hydroxy-3-methoxyphenyl)methyl]octanamide is found in herbs and spices. N-[(4-Hydroxy-3-methoxyphenyl)methyl]octanamide is a constituent of red pepper (Capsicum annuum)
Structure
Data?1547236302
Synonyms
ValueSource
N-((4-Hydroxy-3-methoxyphenyl)methyl)-octanamideHMDB
N-((4-Hydroxy-3-methoxyphenyl)methyl)octanamideHMDB
N-Vanillyl octanamideHMDB
N-Vanillyl-octanamideHMDB
N-[(4-Hydroxy-3-methoxyphenyl)methyl]octanamide, 9ciHMDB
Chemical FormulaC16H25NO3
Average Molecular Weight279.3746
Monoisotopic Molecular Weight279.183443671
IUPAC NameN-[(4-hydroxy-3-methoxyphenyl)methyl]octanamide
Traditional NameN-[(4-hydroxy-3-methoxyphenyl)methyl]octanamide
CAS Registry Number58493-47-3
SMILES
CCCCCCCC(=O)NCC1=CC=C(O)C(OC)=C1
InChI Identifier
InChI=1S/C16H25NO3/c1-3-4-5-6-7-8-16(19)17-12-13-9-10-14(18)15(11-13)20-2/h9-11,18H,3-8,12H2,1-2H3,(H,17,19)
InChI KeyJYZDUDMWJFJCON-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as methoxyphenols. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenols and derivatives
Direct ParentMethoxyphenols
Alternative Parents
Substituents
  • Methoxyphenol
  • Methoxybenzene
  • Phenylmethylamine
  • Phenol ether
  • Benzylamine
  • Anisole
  • Alkyl aryl ether
  • Fatty acyl
  • N-acyl-amine
  • Fatty amide
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Ether
  • Carboxylic acid derivative
  • Carboxylic acid amide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.051 g/LALOGPS
logP3.47ALOGPS
logP3.38ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)9.93ChemAxon
pKa (Strongest Basic)-0.52ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area58.56 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity80.05 m³·mol⁻¹ChemAxon
Polarizability32.55 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-7910000000-72c50329a7f39c32dd97JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0a4r-8292000000-f1cc6a71ff6770fbb6efJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0930000000-aa89237434cbd21b956aJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0900000000-682cdc93f7d05a343b08JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-5900000000-d0d4741bdccd9f0fb4d3JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0390000000-b15d2cc83df1af27a897JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-1950000000-a93030a68210f6d9fc99JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9800000000-7b1f3db381639d6045f1JSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB015197
KNApSAcK IDNot Available
Chemspider ID4475485
KEGG Compound IDNot Available
BioCyc IDCPD-9180
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5316427
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .