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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:10:51 UTC
Update Date2022-03-07 02:54:25 UTC
HMDB IDHMDB0035228
Secondary Accession Numbers
  • HMDB35228
Metabolite Identification
Common NameTheaspirone A
DescriptionTheaspirone A belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. Theaspirone A has been detected, but not quantified in, several different foods, such as black tea, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make theaspirone a a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Theaspirone A.
Structure
Data?1563862686
SynonymsNot Available
Chemical FormulaC13H20O2
Average Molecular Weight208.2967
Monoisotopic Molecular Weight208.146329884
IUPAC Name2,6,10,10-tetramethyl-1-oxaspiro[4.5]dec-6-en-8-one
Traditional Name2,6,10,10-tetramethyl-1-oxaspiro[4.5]dec-6-en-8-one
CAS Registry Number24399-19-7
SMILES
CC1CCC2(O1)C(C)=CC(=O)CC2(C)C
InChI Identifier
InChI=1S/C13H20O2/c1-9-7-11(14)8-12(3,4)13(9)6-5-10(2)15-13/h7,10H,5-6,8H2,1-4H3
InChI KeyAXQMCYYCOKLZPP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentCyclohexenones
Alternative Parents
Substituents
  • Cyclohexenone
  • Tetrahydrofuran
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Dialkyl ether
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Process
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility102.7 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.29 g/LALOGPS
logP2.53ALOGPS
logP2.63ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)19.69ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity60.61 m³·mol⁻¹ChemAxon
Polarizability23.65 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]+150.7431661259
DarkChem[M-H]-148.89531661259
DeepCCS[M+H]+152.07330932474
DeepCCS[M-H]-149.71530932474
DeepCCS[M-2H]-182.75230932474
DeepCCS[M+Na]+158.16630932474
AllCCS[M+H]+147.632859911
AllCCS[M+H-H2O]+143.532859911
AllCCS[M+NH4]+151.332859911
AllCCS[M+Na]+152.432859911
AllCCS[M-H]-155.032859911
AllCCS[M+Na-2H]-155.632859911
AllCCS[M+HCOO]-156.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Theaspirone ACC1CCC2(O1)C(C)=CC(=O)CC2(C)C2140.0Standard polar33892256
Theaspirone ACC1CCC2(O1)C(C)=CC(=O)CC2(C)C1482.5Standard non polar33892256
Theaspirone ACC1CCC2(O1)C(C)=CC(=O)CC2(C)C1588.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Theaspirone A,1TMS,isomer #1CC1=CC(O[Si](C)(C)C)=CC(C)(C)C12CCC(C)O21686.8Semi standard non polar33892256
Theaspirone A,1TMS,isomer #1CC1=CC(O[Si](C)(C)C)=CC(C)(C)C12CCC(C)O21581.0Standard non polar33892256
Theaspirone A,1TBDMS,isomer #1CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C12CCC(C)O21939.1Semi standard non polar33892256
Theaspirone A,1TBDMS,isomer #1CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C12CCC(C)O21809.3Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Theaspirone A GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-7900000000-3f3037f557a4f280da072017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Theaspirone A GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Theaspirone A GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theaspirone A 10V, Positive-QTOFsplash10-0a4i-4590000000-20c12d2b69092246e22d2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theaspirone A 20V, Positive-QTOFsplash10-0pb9-9630000000-dfc87313b9716f27040d2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theaspirone A 40V, Positive-QTOFsplash10-0pbc-9100000000-6348bbdf382c1773a6a12016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theaspirone A 10V, Negative-QTOFsplash10-0a4i-0190000000-8f8c596b6799d04b467e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theaspirone A 20V, Negative-QTOFsplash10-0a4i-1390000000-73955371f331fb2bdf722016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theaspirone A 40V, Negative-QTOFsplash10-0pbc-5900000000-6e997ccc2e82b6c3acf42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theaspirone A 10V, Positive-QTOFsplash10-0a4l-2950000000-df4bfba835b9b1b28e2c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theaspirone A 20V, Positive-QTOFsplash10-1003-6900000000-61a9dbb4e36c5bcdb3a62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theaspirone A 40V, Positive-QTOFsplash10-0fkl-9500000000-443c580609ec99002a0d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theaspirone A 10V, Negative-QTOFsplash10-0a4i-0090000000-43a9bdbf7663e467c30d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theaspirone A 20V, Negative-QTOFsplash10-0a4r-0960000000-8a41bb3aa9b1fc464b332021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theaspirone A 40V, Negative-QTOFsplash10-002f-6910000000-2791afcf9f04e04d7b312021-09-23Wishart LabView Spectrum
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 IDFDB013881
KNApSAcK IDNot Available
Chemspider ID4479542
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5321925
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1620591
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.. .