1,1'-(1,4-Dihydro-4-nonyl-3,5-pyridinediyl)bis[1-decanone] (CHEM029418)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 01:09:35 UTC
Update Date2016-11-09 01:18:52 UTC
Accession NumberCHEM029418
Identification
Common Name1,1'-(1,4-Dihydro-4-nonyl-3,5-pyridinediyl)bis[1-decanone]
ClassSmall Molecule
Description1,1'-(1,4-Dihydro-4-nonyl-3,5-pyridinediyl)bis[1-decanone] is found in herbs and spices. 1,1'-(1,4-Dihydro-4-nonyl-3,5-pyridinediyl)bis[1-decanone] is an alkaloid from Houttuynia cordata (Yu Xing Cao
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,1'-(1,4-dihydro-4-Nonyl-3,5-pyridinediyl)bis[1-decanone], 9ciHMDB
Chemical FormulaC34H61NO2
Average Molecular Mass515.854 g/mol
Monoisotopic Mass515.470 g/mol
CAS Registry Number158528-00-8
IUPAC Name1-(5-decanoyl-4-nonyl-1,4-dihydropyridin-3-yl)decan-1-one
Traditional Name1-(5-decanoyl-4-nonyl-1,4-dihydropyridin-3-yl)decan-1-one
SMILESCCCCCCCCCC1C(=CNC=C1C(=O)CCCCCCCCC)C(=O)CCCCCCCCC
InChI IdentifierInChI=1S/C34H61NO2/c1-4-7-10-13-16-19-22-25-30-31(33(36)26-23-20-17-14-11-8-5-2)28-35-29-32(30)34(37)27-24-21-18-15-12-9-6-3/h28-30,35H,4-27H2,1-3H3
InChI KeyWBCPDCHBBWAFSO-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 Solubility4.4e-05 g/LALOGPS
logP9.33ALOGPS
logP11.68ChemAxon
logS-7.1ALOGPS
pKa (Strongest Basic)2.65ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.17 ŲChemAxon
Rotatable Bond Count26ChemAxon
Refractivity161.15 m³·mol⁻¹ChemAxon
Polarizability68.78 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, Positivesplash10-000i-7206900000-6012fa016e2efd654fd3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0002490000-2b1451cda4e25bcfdb74Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-02ti-2317910000-a7ae24a256676ecd3f31Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-3904500000-ec1e00115fa5ba7d99e0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0001190000-36c6f1526408b5a7be33Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0107490000-56b227db719c1b7aa678Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000j-0297500000-ccf163db4ab209778fe3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000090000-222ab77b98c97f178ed9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9403660000-0273252cb5ed498a6817Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0537-9011000000-620a4c27d0ca39c16af9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0000090000-e47f0a65e845de9fcd34Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0101090000-9e0978c5d6a6973f3f41Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fki-0302900000-f3cbf9cb5fb9bebf1ec9Spectrum
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 IDHMDB0035517
FooDB IDFDB014209
Phenol Explorer IDNot Available
KNApSAcK IDC00055139
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID30777092
ChEBI IDNot Available
PubChem Compound ID129711227
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.