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Showing Compound 1,1'-(1,4-Dihydro-4-nonyl-3,5-pyridinediyl)bis[1-decanone] (FDB014209)

Record Information
Version1.0
Creation date2010-04-08 22:11:08 UTC
Update date2019-11-26 03:09:39 UTC
Primary IDFDB014209
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1,1'-(1,4-Dihydro-4-nonyl-3,5-pyridinediyl)bis[1-decanone]
Description1,1'-(1,4-Dihydro-4-nonyl-3,5-pyridinediyl)bis[1-decanone] 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. 1,1'-(1,4-Dihydro-4-nonyl-3,5-pyridinediyl)bis[1-decanone] has been detected, but not quantified in, herbs and spices. This could make 1,1'-(1,4-dihydro-4-nonyl-3,5-pyridinediyl)bis[1-decanone] a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1,1'-(1,4-Dihydro-4-nonyl-3,5-pyridinediyl)bis[1-decanone].
CAS Number158528-00-8
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
1,1'-(1,4-dihydro-4-Nonyl-3,5-pyridinediyl)bis[1-decanone], 9ciHMDB
1,1'-(1,4-Dihydro-4-nonyl-3,5-pyridinediyl)bis[1-decanone], 9CIdb_source
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
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC34H61NO2
IUPAC name1-(5-decanoyl-4-nonyl-1,4-dihydropyridin-3-yl)decan-1-one
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
Isomeric SMILESCCCCCCCCCC1C(=CNC=C1C(=O)CCCCCCCCC)C(=O)CCCCCCCCC
Average Molecular Weight515.8536
Monoisotopic Molecular Weight515.470230201
Classification
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
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 79.16%; H 11.92%; N 2.72%; O 6.20%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 DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS1,1'-(1,4-Dihydro-4-nonyl-3,5-pyridinediyl)bis[1-decanone], non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000i-7206900000-6012fa016e2efd654fd3Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0002490000-2b1451cda4e25bcfdb742016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-02ti-2317910000-a7ae24a256676ecd3f312016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-3904500000-ec1e00115fa5ba7d99e02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0001190000-36c6f1526408b5a7be332016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0107490000-56b227db719c1b7aa6782016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000j-0297500000-ccf163db4ab209778fe32016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000090000-222ab77b98c97f178ed92021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9403660000-0273252cb5ed498a68172021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0537-9011000000-620a4c27d0ca39c16af92021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0000090000-e47f0a65e845de9fcd342021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0101090000-9e0978c5d6a6973f3f412021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fki-0302900000-f3cbf9cb5fb9bebf1ec92021-09-22View Spectrum
NMRNot Available
ChemSpider ID30777092
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB35517
CRC / DFC (Dictionary of Food Compounds) IDJOW52-J:JOW99-C
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH 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