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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2013-03-07 21:31:36 UTC
Update Date2019-07-23 07:12:59 UTC
HMDB IDHMDB0059826
Secondary Accession Numbers
  • HMDB59826
Metabolite Identification
Common Namealpha-Ionene
Descriptionalpha-Ionene, also known as a-ionene, belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane. alpha-Ionene is possibly neutral. Outside of the human body, alpha-Ionene has been detected, but not quantified in, carrots and wild carrots. This could make alpha-ionene a potential biomarker for the consumption of these foods. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.
Structure
Data?1563865979
Synonyms
ValueSource
a-IoneneGenerator
Α-ioneneGenerator
4,4,7-Trimethyl-2,3-dihydro-1H-naphthaleneHMDB
IoneneHMDB
Chemical FormulaC13H18
Average Molecular Weight174.282
Monoisotopic Molecular Weight174.140850576
IUPAC Name1,1,6-trimethyl-1,2,3,4-tetrahydronaphthalene
Traditional Name1,1,6-trimethyl-3,4-dihydro-2H-naphthalene
CAS Registry NumberNot Available
SMILES
CC1=CC=C2C(CCCC2(C)C)=C1
InChI Identifier
InChI=1S/C13H18/c1-10-6-7-12-11(9-10)5-4-8-13(12,2)3/h6-7,9H,4-5,8H2,1-3H3
InChI KeyLTMQZVLXCLQPCT-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.
KingdomOrganic compounds
Super ClassBenzenoids
ClassTetralins
Sub ClassNot Available
Direct ParentTetralins
Alternative Parents
Substituents
  • Tetralin
  • Aromatic hydrocarbon
  • Polycyclic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
Ontology
Disposition

Biological location:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00098 g/LALOGPS
logP5.24ALOGPS
logP4.53ChemAxon
logS-5.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity57.61 m³·mol⁻¹ChemAxon
Polarizability21.95 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ac1-0900000000-09ced23a95e7baa44becSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-8659d5c3d68b9d465972Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-2900000000-fba2f7d024677cdf2892Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05o4-8900000000-1a6022f02ceaac333615Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-203ffd0a639365924a1bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0900000000-ca5dd1524c2401d5491eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05fr-0900000000-e065308b6475f7e85933Spectrum
MSMass Spectrum (Electron Ionization)splash10-0a4i-2900000000-486d72ff9acab91acf45Spectrum
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
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
FoodDB IDFDB009624
KNApSAcK IDNot Available
Chemspider ID61372
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound68057
PDB IDNot Available
ChEBI ID87604
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available