Canmetcon
Record Information
Version1.0
Creation date2010-04-08 22:08:02 UTC
Update date2018-05-28 22:46:09 UTC
Primary IDFDB008338
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePipericine
DescriptionConstituent of the fruit of Piper nigrum (pepper). Pipericine is found in herbs and spices and pepper (spice).
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
Pipericinedb_source
Predicted Properties
PropertyValueSource
Water Solubility5.0e-05 g/LALOGPS
logP8.11ALOGPS
logP7.44ChemAxon
logS-6.8ALOGPS
pKa (Strongest Acidic)16.35ChemAxon
pKa (Strongest Basic)2.25ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.1 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity108.96 m³·mol⁻¹ChemAxon
Polarizability44.56 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC22H41NO
IUPAC name(2E,4Z)-N-(2-methylpropyl)octadeca-2,4-dienamide
InChI IdentifierInChI=1S/C22H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h16-19,21H,4-15,20H2,1-3H3,(H,23,24)/b17-16-,19-18+
InChI KeyQQCGKIZHTJLRNN-JUJVUSMPSA-N
Isomeric SMILESCCCCCCCCCCCCC\C=C/C=C/C(=O)NCC(C)C
Average Molecular Weight335.567
Monoisotopic Molecular Weight335.318814939
Classification
Description belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty amides
Direct ParentN-acyl amines
Alternative Parents
Substituents
  • N-acyl-amine
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 78.74%; H 12.31%; N 4.17%; O 4.77%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 Data[neutral] lmax 257 () (EtOH)DFC
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-06r6-8590000000-da79739e01ca76a0bb34View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9003000000-8755c92234a148c2a5c8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9010000000-967de2a83b732a435caaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-25d6c24a2e67489f15d7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-1029000000-dfdc38c6db0c27fda3e9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-008i-4095000000-e0ef2ff530ec9f9eb3f9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-006x-9080000000-92135be03b72075276b0View in MoNA
ChemSpider ID8149826
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID9974234
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31678
CRC / DFC (Dictionary of Food Compounds) IDLHR92-V:DGO91-O
EAFUS IDNot Available
Dr. Duke IDPIPERICINE
BIGG IDNot Available
KNApSAcK IDNot Available
HET 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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).