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Showing Compound (S)-8,9-Dehydrotheaspirone (FDB021770)

Record Information
Version1.0
Creation date2011-03-30 21:42:11 UTC
Update date2015-07-21 06:55:57 UTC
Primary IDFDB021770
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(S)-8,9-Dehydrotheaspirone
Descriptionxi-8,9-Dehydrotheaspirone belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. xi-8,9-Dehydrotheaspirone has been detected, but not quantified in, a few different foods, such as alcoholic beverages, citrus, and fruits. This could make XI-8,9-dehydrotheaspirone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on xi-8,9-Dehydrotheaspirone.
CAS Number85248-56-2
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
8,9-Dehydrotheaspirone; (S)-formdb_source
Predicted Properties
PropertyValueSource
Water Solubility0.42 g/LALOGPS
logP2.76ALOGPS
logP2.3ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)19.58ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity62.1 m³·mol⁻¹ChemAxon
Polarizability23.15 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC13H18O2
IUPAC name2,6,10,10-tetramethyl-1-oxaspiro[4.5]deca-2,6-dien-8-one
InChI IdentifierInChI=1S/C13H18O2/c1-9-7-11(14)8-12(3,4)13(9)6-5-10(2)15-13/h5,7H,6,8H2,1-4H3
InChI KeyPYBOFDINXIGETR-UHFFFAOYSA-N
Isomeric SMILESCC1=CCC2(O1)C(C)=CC(=O)CC2(C)C
Average Molecular Weight206.2808
Monoisotopic Molecular Weight206.13067982
Classification
Description Belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentCyclohexenones
Alternative Parents
Substituents
  • Cyclohexenone
  • Dihydrofuran
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 75.69%; H 8.79%; O 15.51%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-MSxi-8,9-Dehydrotheaspirone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0uxu-9500000000-99cf27b1d8dcba2df180Spectrum
Predicted GC-MSxi-8,9-Dehydrotheaspirone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSxi-8,9-Dehydrotheaspirone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-2590000000-900eac994c5a4228d6ca2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0540-9710000000-05e89b0751c82e1921f52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9000000000-a3c7cc19c48ac683419c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-1190000000-bb8c0b704a2f3d0564d42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-1290000000-2c584b98ca9d459242322016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fer-8900000000-8c83c3cbb66ba43ccf842016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-3960000000-ce7e3ce1e84f4cbf30412021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0081-4900000000-6f20bf82827329edf6832021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aou-9400000000-1c661fabd402e2261cde2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-5535f56d1e770e37902d2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052r-0940000000-cbe74bb15cdb5dc1291c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00r7-9510000000-b86befbc6493e434f6c52021-09-22View Spectrum
NMRNot Available
ChemSpider ID21163388
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID44147198
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB35181
CRC / DFC (Dictionary of Food Compounds) IDJHO77-J:JHP17-W
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 IDrw1618321
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
Flavours
FlavorCitations
camphor
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
woody
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference