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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:48:37 UTC
Update Date2022-03-07 02:56:32 UTC
HMDB IDHMDB0040276
Secondary Accession Numbers
  • HMDB40276
Metabolite Identification
Common Name5-Acetoxydihydrotheaespirane
Description5-Acetoxydihydrotheaespirane 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. Based on a literature review very few articles have been published on 5-Acetoxydihydrotheaespirane.
Structure
Data?1563863516
Synonyms
ValueSource
Albacarcin mHMDB
Chrysomycin bHMDB
FEMA 3651HMDB
2,6,10,10-Tetramethyl-1-oxaspiro[4.5]decan-6-yl acetic acidGenerator
Chemical FormulaC15H26O3
Average Molecular Weight254.3651
Monoisotopic Molecular Weight254.188194698
IUPAC Name2,6,10,10-tetramethyl-1-oxaspiro[4.5]decan-6-yl acetate
Traditional Name2,6,10,10-tetramethyl-1-oxaspiro[4.5]decan-6-yl acetate
CAS Registry Number72541-09-4
SMILES
CC1CCC2(O1)C(C)(C)CCCC2(C)OC(C)=O
InChI Identifier
InChI=1S/C15H26O3/c1-11-7-10-15(17-11)13(3,4)8-6-9-14(15,5)18-12(2)16/h11H,6-10H2,1-5H3
InChI KeyLTAWGWRPOGXHBD-UHFFFAOYSA-N
Chemical Taxonomy
Description 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
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Ether
  • Dialkyl ether
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • 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 SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.01 g/LALOGPS
logP3.95ALOGPS
logP3.06ChemAxon
logS-4.4ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity69.9 m³·mol⁻¹ChemAxon
Polarizability28.99 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]+160.83231661259
DarkChem[M-H]-158.02331661259
DeepCCS[M+H]+161.72830932474
DeepCCS[M-H]-159.3730932474
DeepCCS[M-2H]-192.72930932474
DeepCCS[M+Na]+167.95730932474
AllCCS[M+H]+160.932859911
AllCCS[M+H-H2O]+157.432859911
AllCCS[M+NH4]+164.232859911
AllCCS[M+Na]+165.132859911
AllCCS[M-H]-168.132859911
AllCCS[M+Na-2H]-168.732859911
AllCCS[M+HCOO]-169.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5-AcetoxydihydrotheaespiraneCC1CCC2(O1)C(C)(C)CCCC2(C)OC(C)=O2137.5Standard polar33892256
5-AcetoxydihydrotheaespiraneCC1CCC2(O1)C(C)(C)CCCC2(C)OC(C)=O1546.4Standard non polar33892256
5-AcetoxydihydrotheaespiraneCC1CCC2(O1)C(C)(C)CCCC2(C)OC(C)=O1611.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5-Acetoxydihydrotheaespirane GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ldu-9520000000-7d9ff85aba2c8ef989402017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Acetoxydihydrotheaespirane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Acetoxydihydrotheaespirane 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 - 5-Acetoxydihydrotheaespirane 10V, Positive-QTOFsplash10-0bta-2490000000-e4eaacc1c9c897ebd9e82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Acetoxydihydrotheaespirane 20V, Positive-QTOFsplash10-06rt-9870000000-0d34cf7f6ec863ce07682016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Acetoxydihydrotheaespirane 40V, Positive-QTOFsplash10-0udi-9100000000-e4e98b840d19f74dc4d42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Acetoxydihydrotheaespirane 10V, Negative-QTOFsplash10-0w29-2090000000-1d845f77f6867f9a84072016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Acetoxydihydrotheaespirane 20V, Negative-QTOFsplash10-0ik9-3290000000-6cfc67914cfca4889c7b2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Acetoxydihydrotheaespirane 40V, Negative-QTOFsplash10-0a4i-9500000000-9536e690eb43399924742016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Acetoxydihydrotheaespirane 10V, Positive-QTOFsplash10-052e-0930000000-2f32287e7a2b08b57d0b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Acetoxydihydrotheaespirane 20V, Positive-QTOFsplash10-0f7c-9630000000-cc334d3f5079c487bafa2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Acetoxydihydrotheaespirane 40V, Positive-QTOFsplash10-0006-9400000000-0451e51e8a7977eb1be72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Acetoxydihydrotheaespirane 10V, Negative-QTOFsplash10-0udi-1090000000-07b8ce625bbe9bcb65982021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Acetoxydihydrotheaespirane 20V, Negative-QTOFsplash10-0a4i-9030000000-f9c1b7a558b07fdf8d7d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Acetoxydihydrotheaespirane 40V, Negative-QTOFsplash10-0a4l-9300000000-18691a844104a24ef9c72021-09-22Wishart 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 IDFDB019995
KNApSAcK IDNot Available
Chemspider ID84699
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound93838
PDB IDNot Available
ChEBI IDNot Available
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 References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .