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Showing Compound Cycloionone (FDB014995)

Record Information
Version1.0
Creation date2010-04-08 22:11:35 UTC
Update date2019-11-26 03:11:05 UTC
Primary IDFDB014995
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCycloionone
DescriptionCycloionone belongs to the class of organic compounds known as pyrans. Pyrans are compounds containing a pyran ring, which is a six-member heterocyclic, non-aromatic ring with five carbon atoms, one oxygen atom and two ring double bonds. Cycloionone has been detected, but not quantified in, alcoholic beverages. This could make cycloionone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Cycloionone.
CAS Number5552-30-7
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
2,5,5,8a-Tetramethyl-6,7,8,8a-tetrahydro-5H-1-benzopyranHMDB
6,7,8,8a-tetrahydro-2,5,5,8a-Tetramethyl-(5H)-1-benzopyranHMDB
6,7,8,8a-tetrahydro-2,5,5,8a-Tetramethyl-5H-1-benzopyranHMDB
6,7,8,8a-tetrahydro-2,5,8a-Tetramethyl-5H-benzopyranHMDB
FEMA 3822HMDB
5H-1-Benzopyran, 6,7,8,8a-tetrahydro-2,5,5,8a-tetramethyl-biospider
5H-Benzopyran, 6,7,8,8a-tetrahydro-2,5,8a-tetramethyl-biospider
6,7,8,8a-Tetrahydro-2,5,5,8a-tetramethyl-(5H)-1-benzopyranbiospider
6,7,8,8a-Tetrahydro-2,5,5,8a-tetramethyl-5H-1-benzopyranHMDB
6,7,8,8a-Tetrahydro-2,5,8a-tetramethyl-5H-benzopyranHMDB
Cycloiononedb_source
Predicted Properties
PropertyValueSource
Water Solubility0.084 g/LALOGPS
logP5.25ALOGPS
logP2.88ChemAxon
logS-3.4ALOGPS
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity61.71 m³·mol⁻¹ChemAxon
Polarizability23.1 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC13H20O
IUPAC name2,5,5,8a-tetramethyl-6,7,8,8a-tetrahydro-5H-chromene
InChI IdentifierInChI=1S/C13H20O/c1-10-6-7-11-12(2,3)8-5-9-13(11,4)14-10/h6-7H,5,8-9H2,1-4H3
InChI KeyKYOSLSFHZKIUEM-UHFFFAOYSA-N
Isomeric SMILESCC1=CC=C2C(C)(C)CCCC2(C)O1
Average Molecular Weight192.2973
Monoisotopic Molecular Weight192.151415262
Classification
Description Belongs to the class of organic compounds known as pyrans. Pyrans are compounds containing a pyran ring, which is a six-member heterocyclic, non-aromatic ring with five carbon atoms, one oxygen atom and two ring double bonds.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrans
Sub ClassNot Available
Direct ParentPyrans
Alternative Parents
Substituents
  • Pyran
  • Oxacycle
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointBp0.1 42-45°DFC
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 Indexn25D 1.4992DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSCycloionone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01ta-2900000000-045dc71cc206c5abc05bSpectrum
Predicted GC-MSCycloionone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-6a5c37d2bd9080f6cae82016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udl-3900000000-79fb851ee705ce63ced52016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00l6-9200000000-beb90374f3b3ff7f6cff2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-ce339207ba2cd6a8f0f42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udl-0900000000-229e800ddf00dd0ef6d42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f79-1900000000-083cc61338132d4af1322016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-cecb3cb47e8e188288bd2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-074i-4900000000-3591d09279092becb8b42021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0bvi-8900000000-a7b04aadcdc9158daa8b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-14436e4d9ff8d032db542021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0900000000-bc0c5694b699a06ccbb72021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-0900000000-6a2d77379b83f1a57f232021-09-23View Spectrum
NMRNot Available
ChemSpider ID99327
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID110664
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36144
CRC / DFC (Dictionary of Food Compounds) IDJXT07-V:JXT07-V
EAFUS ID804
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