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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:27:28 UTC
Update Date2019-01-11 19:51:42 UTC
HMDB IDHMDB0036325
Secondary Accession Numbers
  • HMDB36325
Metabolite Identification
Common NameDinorcapsaicin
DescriptionDinorcapsaicin is found in herbs and spices. Dinorcapsaicin is a constituent of red pepper (Capsicum annuum)
Structure
Data?1547236301
Synonyms
ValueSource
N-[(4-Hydroxy-3-methoxyphenyl)methyl]-6-methyl-4-heptenamideHMDB
NornorcapsaicinHMDB
Chemical FormulaC16H23NO3
Average Molecular Weight277.3587
Monoisotopic Molecular Weight277.167793607
IUPAC Name(4E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-6-methylhept-4-enamide
Traditional Name(4E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-6-methylhept-4-enamide
CAS Registry Number61229-09-2
SMILES
COC1=CC(CNC(=O)CC\C=C\C(C)C)=CC=C1O
InChI Identifier
InChI=1S/C16H23NO3/c1-12(2)6-4-5-7-16(19)17-11-13-8-9-14(18)15(10-13)20-3/h4,6,8-10,12,18H,5,7,11H2,1-3H3,(H,17,19)/b6-4+
InChI KeyUTTHCQMKBGTYNK-GQCTYLIASA-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 DescriptorsNot Available
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 Solubility0.032 g/LALOGPS
logP2.76ALOGPS
logP2.86ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)9.93ChemAxon
pKa (Strongest Basic)-0.68ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area58.56 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity81.12 m³·mol⁻¹ChemAxon
Polarizability31.46 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, Positivesplash10-001i-9740000000-4a1934598645be75ee2aJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-001i-9234000000-48ec467cd8a974d1c8a0JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0940000000-366485dfac8d00531324JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0900000000-be494cca8679a4f16316JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-4900000000-f5fdfb549e1cfe5d90f1JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0390000000-2d0a405f6df662bdb58cJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-1950000000-c4beec27819ab04f93c9JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9800000000-67d5e26908dcb0ede4efJSpectraViewer | 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 IDFDB015196
KNApSAcK IDNot Available
Chemspider ID4946648
KEGG Compound IDNot Available
BioCyc IDCPD-9330
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6442578
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.. .