1-[1,4-Dihydro-4-nonyl-5-(1-oxodecyl)-3-pyridinyl]-1-dodecanone (CHEM029419)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 01:09:38 UTC
Update Date2016-11-09 01:18:52 UTC
Accession NumberCHEM029419
Identification
Common Name1-[1,4-Dihydro-4-nonyl-5-(1-oxodecyl)-3-pyridinyl]-1-dodecanone
ClassSmall Molecule
Description1-[1,4-Dihydro-4-nonyl-5-(1-oxodecyl)-3-pyridinyl]-1-dodecanone is found in herbs and spices. 1-[1,4-Dihydro-4-nonyl-5-(1-oxodecyl)-3-pyridinyl]-1-dodecanone is an alkaloid from Houttuynia cordata (Yu Xing Cao
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-[1,4-dihydro-4-Nonyl-5-(1-oxodecyl)-3-pyridinyl]-1-dodecanone, 9ciHMDB
Chemical FormulaC36H65NO2
Average Molecular Mass543.907 g/mol
Monoisotopic Mass543.502 g/mol
CAS Registry Number158528-01-9
IUPAC Name1-(5-decanoyl-4-nonyl-1,4-dihydropyridin-3-yl)dodecan-1-one
Traditional Name1-(5-decanoyl-4-nonyl-1,4-dihydropyridin-3-yl)dodecan-1-one
SMILESCCCCCCCCCCCC(=O)C1=CNC=C(C1CCCCCCCCC)C(=O)CCCCCCCCC
InChI IdentifierInChI=1S/C36H65NO2/c1-4-7-10-13-16-17-20-23-26-29-36(39)34-31-37-30-33(32(34)27-24-21-18-14-11-8-5-2)35(38)28-25-22-19-15-12-9-6-3/h30-32,37H,4-29H2,1-3H3
InChI KeyYBWDZBFATGBRLG-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as dihydropyridines. Dihydropyridines are compounds containing a dihydropyridine moiety, which is a semi-saturated pyridine derivative with two double bonds.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassHydropyridines
Direct ParentDihydropyridines
Alternative Parents
Substituents
  • Dihydropyridine
  • Vinylogous amide
  • Ketone
  • Secondary aliphatic amine
  • Enamine
  • Secondary amine
  • Azacycle
  • Allylamine
  • Carbonyl group
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Amine
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic oxide
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility3.2e-05 g/LALOGPS
logP9.72ALOGPS
logP12.57ChemAxon
logS-7.2ALOGPS
pKa (Strongest Basic)2.65ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.17 ŲChemAxon
Rotatable Bond Count28ChemAxon
Refractivity170.35 m³·mol⁻¹ChemAxon
Polarizability73.09 ųChemAxon
Number of Rings1ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-014r-2102910000-3b6c52d6aef9f36f8a3bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0002290000-cc7ea82f78da4bd25014Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-02t9-0627960000-b92399a59bd61795fd1fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-0914400000-73835dcecc0cc4e6c94bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0001090000-e076ed3238afdfd3c538Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0116890000-a0a99630c35c3f819d9fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000b-0193310000-f43b17e5d68ad76194cdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0001090000-4c6fba6d21e6b6fd7cb4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0102090000-c6bd2dfd4c7dd80c1c55Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00s9-0001910000-593d495a1bdf7ad537a3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000090000-8a2163041dd9ef78d45eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-2300960000-50a5af0a3ff7ff0b192eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00m4-9301300000-c4936f04f1a368af27e6Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0035518
FooDB IDFDB014210
Phenol Explorer IDNot Available
KNApSAcK IDC00055138
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35013943
ChEBI IDNot Available
PubChem Compound ID131751787
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.