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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-03-07 21:31:36 UTC
Update Date2022-03-07 03:17:36 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

Source

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+139.54431661259
DarkChem[M-H]-139.32331661259
DeepCCS[M+H]+139.61930932474
DeepCCS[M-H]-136.74930932474
DeepCCS[M-2H]-173.36930932474
DeepCCS[M+Na]+148.90930932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
alpha-IoneneCC1=CC=C2C(CCCC2(C)C)=C11691.8Standard polar33892256
alpha-IoneneCC1=CC=C2C(CCCC2(C)C)=C11319.9Standard non polar33892256
alpha-IoneneCC1=CC=C2C(CCCC2(C)C)=C11379.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - alpha-Ionene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ac1-0900000000-09ced23a95e7baa44bec2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - alpha-Ionene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - alpha-Ionene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0a4i-2900000000-486d72ff9acab91acf452015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Ionene 10V, Positive-QTOFsplash10-004i-0900000000-8659d5c3d68b9d4659722016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Ionene 20V, Positive-QTOFsplash10-004i-2900000000-fba2f7d024677cdf28922016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Ionene 40V, Positive-QTOFsplash10-05o4-8900000000-1a6022f02ceaac3336152016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Ionene 10V, Negative-QTOFsplash10-00di-0900000000-203ffd0a639365924a1b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Ionene 20V, Negative-QTOFsplash10-00di-0900000000-ca5dd1524c2401d5491e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Ionene 40V, Negative-QTOFsplash10-05fr-0900000000-e065308b6475f7e859332016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Ionene 10V, Positive-QTOFsplash10-004i-0900000000-a503edf432d6283679ef2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Ionene 20V, Positive-QTOFsplash10-057i-2900000000-99fb6b4df16298baa85e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Ionene 40V, Positive-QTOFsplash10-0a7l-8900000000-a3ac6999755e94fe37dd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Ionene 10V, Negative-QTOFsplash10-00di-0900000000-ac8c09535ca4621762772021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Ionene 20V, Negative-QTOFsplash10-00di-0900000000-a5e22d37b650a0ba8e852021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Ionene 40V, Negative-QTOFsplash10-00di-0900000000-205503ea26bb11cd788f2021-09-23Wishart LabView Spectrum
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
FooDB 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
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available