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Showing Compound Panaquinquecol 4 (FDB018415)

Record Information
Version1.0
Creation date2010-04-08 22:13:42 UTC
Update date2019-11-26 03:16:08 UTC
Primary IDFDB018415
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePanaquinquecol 4
DescriptionPanaquinquecol 4 belongs to the class of organic compounds known as alpha,beta-unsaturated ketones. These are ketones with the general structure R#CC(=O)R' or R=CC(=O)R', where R=organyl and R'= organyl group. Panaquinquecol 4 has been detected, but not quantified in, several different foods, such as black tea, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make panaquinquecol 4 a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Panaquinquecol 4.
CAS Number145427-82-3
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.0094 g/LALOGPS
logP4.25ALOGPS
logP4.39ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)18.51ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area42.13 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity78.56 m³·mol⁻¹ChemAxon
Polarizability32.9 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC17H22O3
IUPAC name6-(3-heptyloxiran-2-yl)-1-(oxiran-2-yl)hexa-2,4-diyn-1-one
InChI IdentifierInChI=1S/C17H22O3/c1-2-3-4-5-8-11-15-16(20-15)12-9-6-7-10-14(18)17-13-19-17/h15-17H,2-5,8,11-13H2,1H3
InChI KeyZDTPCVGIYZHVNO-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCC1OC1CC#CC#CC(=O)C1CO1
Average Molecular Weight274.3548
Monoisotopic Molecular Weight274.15689457
Classification
Description Belongs to the class of organic compounds known as alpha,beta-unsaturated ketones. These are ketones with the general structure R#CC(=O)R' or R=CC(=O)R', where R=organyl and R'= organyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlpha,beta-unsaturated ketones
Alternative Parents
Substituents
  • Alpha,beta-unsaturated ketone
  • Ketone
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Oxirane
  • Dialkyl ether
  • Organic oxide
  • Hydrocarbon derivative
  • 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
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSPanaquinquecol 4, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000x-9430000000-c626b0a8787095c34d94Spectrum
Predicted GC-MSPanaquinquecol 4, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPanaquinquecol 4, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-2390000000-70f789c00355bf5328992016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-08gj-9840000000-cafb441724da431e0e542016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-4ab96cef59281b0e01662016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-1390000000-ab7b2cf9e7757e44dfdc2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0l06-6890000000-7b7bcdd36b1860071bed2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9200000000-ebc08b0346ea930058972016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-1090000000-3cf5cee4f6c8540365f62021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-4290000000-48ebae112e9aec1dce012021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02vl-9300000000-74cfb5e93517056b127a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0090000000-53c0a44f5fa58ccf39502021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-2190000000-17990fb3ac50c7480cd92021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9440000000-69a08bb6d7dcef03d96b2021-09-22View Spectrum
NMRNot Available
ChemSpider ID8643998
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID10468587
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38939
CRC / DFC (Dictionary of Food Compounds) IDLKM62-I:LKM62-I
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
Processing...
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