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Record Information
Version3.6
Creation Date2012-09-11 21:59:57 UTC
Update Date2016-02-11 02:44:35 UTC
HMDB IDHMDB36823
Secondary Accession NumbersNone
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
Thumb
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
TheaspiraneHMDB
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=1/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 KeyInChIKey=GYUZHTWCNKINPY-UHFFFAOYNA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
StatusDetected but not Quantified
Origin
  • Endogenous
  • Food
Biofunction
  • Cell signaling
  • Fuel and energy storage
  • Fuel or energy source
  • Membrane integrity/stability
  • Nutrient
Application
  • Flavoring Agent
  • Nutrient
  • Stabilizers
  • Surfactants and Emulsifiers
Cellular locations
  • Extracellular
  • Membrane
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 mg/mLALOGPS
logP4.29ALOGPS
logP3.45ChemAxon
logS-3.8ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity59.99 m3·mol-1ChemAxon
Polarizability23.59 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biofluid Locations
  • Urine
Tissue LocationNot Available
PathwaysNot Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot ApplicableAdult (>18 years old)Both
Normal
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDNot Available
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDFDB015771
KNApSAcK IDNot Available
Chemspider ID55810
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
NuGOwiki LinkHMDB36823
Metagene LinkHMDB36823
METLIN IDNot Available
PubChem Compound61953
PDB IDNot Available
ChEBI 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.