Panaquinquecol 4 (CHEM032277)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:16:34 UTC
Update Date2016-11-09 01:19:26 UTC
Accession NumberCHEM032277
Identification
Common NamePanaquinquecol 4
ClassSmall Molecule
DescriptionPanaquinquecol 4 is found in tea. Panaquinquecol 4 is a constituent of Panax quinquefolium (American ginseng).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
PQ 4HMDB
Chemical FormulaC17H22O3
Average Molecular Mass274.355 g/mol
Monoisotopic Mass274.157 g/mol
CAS Registry Number145427-82-3
IUPAC Name6-(3-heptyloxiran-2-yl)-1-(oxiran-2-yl)hexa-2,4-diyn-1-one
Traditional Name6-(3-heptyloxiran-2-yl)-1-(oxiran-2-yl)hexa-2,4-diyn-1-one
SMILESCCCCCCCC1OC1CC#CC#CC(=O)C1CO1
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
Chemical Taxonomy
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
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 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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000x-9430000000-c626b0a8787095c34d94Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-2390000000-70f789c00355bf532899Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-08gj-9840000000-cafb441724da431e0e54Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-4ab96cef59281b0e0166Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-1390000000-ab7b2cf9e7757e44dfdcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0l06-6890000000-7b7bcdd36b1860071bedSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9200000000-ebc08b0346ea93005897Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-1090000000-3cf5cee4f6c8540365f6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-4290000000-48ebae112e9aec1dce01Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02vl-9300000000-74cfb5e93517056b127aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0090000000-53c0a44f5fa58ccf3950Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-2190000000-17990fb3ac50c7480cd9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9440000000-69a08bb6d7dcef03d96bSpectrum
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 IDHMDB0038939
FooDB IDFDB018415
Phenol Explorer IDNot Available
KNApSAcK IDC00054471
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID8643998
ChEBI ID174625
PubChem Compound ID10468587
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.