Theaspirane b (YMDB16086)

Identification
YMDB IDYMDB16086
NameTheaspirane b
SpeciesSaccharomyces cerevisiae
StrainBaker's yeast
DescriptionTheaspirane, also known as fema 3774, 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 a significant number of articles have been published on Theaspirane.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
  • 1-Oxaspiro-2,6,10,10-tetramethyl[4.5]dec-6-ene
  • 1-Oxaspiro-[4,5]-2,6,10,10-tetramethyl-6-decene
  • FEMA 3774
  • 2,6,6,10-Tetramethyl-1-oxaspiro(4.5)dec-9-ene
  • (+/-)-theaspirane
  • 1-oxaspiro-2,6,10,10-Tetramethyl(4.5)dec-6-ene
  • 2,6,10,10-Tetramethyl-1-oxa-spiro[4.5]dec-6-ene
  • 2,6,10,10-Tetramethyl-1-oxaspiro(4.5)dec-6-ene
  • 2,6,10,10-Tetramethyl-1-oxaspiro[4.5]dec-6-ene
  • 2,6,10,10-Tetramethyl-1-oxaspiro[4.5]dec-6-ene, 9ci
  • 2,6,10,10-Tetramethyl-oxa-spiro-dec-6-ene
  • 6,9-Epoxy-4-megastigmene
  • cis-Theaspirane
  • Theaspirane a
  • Theaspirane b
  • Theaspirane is I
  • Theaspirane is II
  • Theaspirane, I
  • Theaspirane, II
CAS numberNot Available
WeightAverage: 194.3132
Monoisotopic: 194.167065326
InChI KeyGYUZHTWCNKINPY-UHFFFAOYSA-N
InChIInChI=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
IUPAC Name2,6,10,10-tetramethyl-1-oxaspiro[4.5]dec-6-ene
Traditional IUPAC Name2,6,10,10-tetramethyl-1-oxaspiro[4.5]dec-6-ene
Chemical FormulaC13H22O
SMILESCC1CCC2(O1)C(C)=CCCC2(C)C
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
  • Oxacycle
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Charge0
Melting pointNot Available
Experimental Properties
PropertyValueReference
Water SolubilityNot AvailablePhysProp
LogPNot AvailablePhysProp
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
Biological Properties
Cellular LocationsNot Available
Organoleptic Properties
Flavour/OdourSource
GreenFDB015771
HerbalFDB015771
LeafFDB015771
MetallicFDB015771
SpicyFDB015771
TeaFDB015771
TobaccoFDB015771
WetFDB015771
WoodyFDB015771
SMPDB PathwaysNot Available
KEGG PathwaysNot Available
SMPDB ReactionsNot Available
KEGG ReactionsNot Available
Concentrations
Intracellular ConcentrationsNot Available
Extracellular ConcentrationsNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0079-2900000000-2bb3f9923b0079e6cd6aJSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-1900000000-51e382d753abc3960ba4JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000b-5900000000-760acb81cc639794979dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ldl-9200000000-a2089cbe51cc1d7f302dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-e84c80ad2252bba16792JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0900000000-6ada400727fc5c863b4bJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pbi-3900000000-397f259370d23911c81cJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-bb6971ce2781807265e3JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-6900000000-3a42b716d3f3705e38afJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9200000000-f5385e4c728494f4972dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-f4ac9f2710ef63610b81JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0900000000-82ca283a492052b65835JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-0900000000-3f03637207802e999f02JSpectraViewer
References
References:
  • Robinson AL, Ebeler SE, Heymann H, Boss PK, Solomon PS, Trengove RD. (2009). "Interactions between wine volatile compounds and grape and wine matrix components influence aroma compound headspace partitioning." J Agric Food Chem. 2009 Nov 11;57(21):10313-22.19845354
Synthesis Reference:Not Available
External Links:
ResourceLink
CHEBI ID89598
HMDB IDHMDB0036823
Pubchem Compound ID61953
Kegg IDNot Available
ChemSpider ID55810
FOODB IDFDB015771
Wikipedia IDNot Available
BioCyc IDNot Available