Hmdb loader
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:12:30 UTC
Update Date2021-10-13 06:54:14 UTC
HMDB IDHMDB0036144
Secondary Accession Numbers
  • HMDB36144
Metabolite Identification
Common 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.
Structure
Data?1563862827
Synonyms
ValueSource
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
Chemical FormulaC13H20O
Average Molecular Weight192.2973
Monoisotopic Molecular Weight192.151415262
IUPAC Name2,5,5,8a-tetramethyl-6,7,8,8a-tetrahydro-5H-chromene
Traditional Name2,5,5,8a-tetramethyl-7,8-dihydro-6H-chromene
CAS Registry Number5552-30-7
SMILES
CC1=CC=C2C(C)(C)CCCC2(C)O1
InChI Identifier
InChI=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
Chemical Taxonomy
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

Biological location

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point240.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility9.01 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.462 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.084 g/LALOGPS
logP10(5.25) g/LALOGPS
logP10(2.88) g/LChemAxon
logS10(-3.4) g/LALOGPS
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
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+144.29131661259
DarkChem[M-H]-142.37831661259

Predicted Kovats Retention Indices

Not Available
Spectra
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB014995
KNApSAcK IDNot Available
Chemspider ID99327
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound110664
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1385081
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .