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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2012-09-11 21:59:57 UTC
Update Date2019-07-23 06:22:13 UTC
HMDB IDHMDB0036823
Secondary Accession Numbers
  • HMDB36823
Metabolite Identification
Common NameTheaspirane
DescriptionTheaspirane is found in alcoholic beverages. Theaspirane is a constituent of raspberry, yellow passion fruit, tea, wine grape, white wine, quince, cherimoya and black chokeberry. Theaspirane is a flavouring ingredient.
Structure
Data?1563862933
Synonyms
ValueSource
(+/-)-theaspiraneHMDB
1-oxaspiro-2,6,10,10-Tetramethyl(4.5)dec-6-eneHMDB
2,6,10,10-Tetramethyl-1-oxa-spiro[4.5]dec-6-eneHMDB
2,6,10,10-Tetramethyl-1-oxaspiro(4.5)dec-6-eneHMDB
2,6,10,10-Tetramethyl-1-oxaspiro[4.5]dec-6-eneHMDB
2,6,10,10-Tetramethyl-1-oxaspiro[4.5]dec-6-ene, 9ciHMDB
2,6,10,10-Tetramethyl-oxa-spiro-dec-6-eneHMDB
6,9-Epoxy-4-megastigmeneHMDB
cis-TheaspiraneHMDB
FEMA 3774HMDB
Theaspirane aHMDB
Theaspirane bHMDB
Theaspirane is IHMDB
Theaspirane is IIHMDB
Theaspirane, IHMDB
Theaspirane, IIHMDB
Chemical FormulaC13H22O
Average Molecular Weight194.3132
Monoisotopic Molecular Weight194.167065326
IUPAC Name2,6,10,10-tetramethyl-1-oxaspiro[4.5]dec-6-ene
Traditional Name2,6,10,10-tetramethyl-1-oxaspiro[4.5]dec-6-ene
CAS Registry Number36431-72-8
SMILES
CC1CCC2(O1)C(C)=CCCC2(C)C
InChI Identifier
InChI=1S/C13H22O/c1-10-6-5-8-12(3,4)13(10)9-7-11(2)14-13/h6,11H,5,7-9H2,1-4H3
InChI KeyGYUZHTWCNKINPY-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTetrahydrofurans
Sub ClassNot Available
Direct ParentTetrahydrofurans
Alternative Parents
Substituents
  • Tetrahydrofuran
  • Oxacycle
  • Ether
  • Dialkyl ether
  • 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:

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 Solubility0.032 g/LALOGPS
logP4.29ALOGPS
logP3.45ChemAxon
logS-3.8ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity59.99 m³·mol⁻¹ChemAxon
Polarizability23.59 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0079-2900000000-2bb3f9923b0079e6cd6aJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-1900000000-51e382d753abc3960ba4JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000b-5900000000-760acb81cc639794979dJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ldl-9200000000-a2089cbe51cc1d7f302dJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-e84c80ad2252bba16792JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0900000000-6ada400727fc5c863b4bJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pbi-3900000000-397f259370d23911c81cJSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not Quantified Adult (>18 years old)Both
Normal
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB015771
KNApSAcK IDNot Available
Chemspider ID55810
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61953
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
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.. .