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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:44 UTC
Update Date2022-03-07 02:53:17 UTC
HMDB IDHMDB0032251
Secondary Accession Numbers
  • HMDB32251
Metabolite Identification
Common Name(+/-)-2,8-Epithio-cis-p-menthane
Description(+/-)-2,8-Epithio-cis-p-menthane belongs to the class of organic compounds known as thiepanes. These are organic compounds containing a heptane ring in which one carbon atom is replaced by a sulfur atom. Based on a literature review very few articles have been published on (+/-)-2,8-Epithio-cis-p-menthane.
Structure
Data?1563862238
Synonyms
ValueSource
2,8-Epithio-p-menthaneHMDB
4,7,7-Trimethyl-6-thiabicyclo(3.2.1)octaneHMDB
4,7,7-Trimethyl-6-thiabicyclo[3.2.1]octaneHMDB
4,7,7-Trimethyl-endo-6-thiabicyclo(3.2.1)octaneHMDB
exo-(-)-4,7,7-Trimethyl-6-thiabicyclo(3.2.1)octaneHMDB
Chemical FormulaC10H18S
Average Molecular Weight170.315
Monoisotopic Molecular Weight170.112921266
IUPAC Name4,7,7-trimethyl-6-thiabicyclo[3.2.1]octane
Traditional Name4,7,7-trimethyl-6-thiabicyclo[3.2.1]octane
CAS Registry Number68398-18-5
SMILES
CC1CCC2CC1SC2(C)C
InChI Identifier
InChI=1S/C10H18S/c1-7-4-5-8-6-9(7)11-10(8,2)3/h7-9H,4-6H2,1-3H3
InChI KeyFAXNZPOZWCWYBD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thiepanes. These are organic compounds containing a heptane ring in which one carbon atom is replaced by a sulfur atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassThiepanes
Sub ClassNot Available
Direct ParentThiepanes
Alternative Parents
Substituents
  • Thiepane
  • Thiolane
  • Dialkylthioether
  • Thioether
  • Hydrocarbon derivative
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
ProcessNot Available
RoleNot Available
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 Solubility0.012 g/LALOGPS
logP3.85ALOGPS
logP3.01ChemAxon
logS-4.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity51.82 m³·mol⁻¹ChemAxon
Polarizability20.35 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]+139.40831661259
DarkChem[M-H]-133.71531661259
DeepCCS[M+H]+139.3830932474
DeepCCS[M-H]-135.74830932474
DeepCCS[M-2H]-173.05530932474
DeepCCS[M+Na]+148.51530932474
AllCCS[M+H]+135.132859911
AllCCS[M+H-H2O]+130.832859911
AllCCS[M+NH4]+139.032859911
AllCCS[M+Na]+140.132859911
AllCCS[M-H]-143.732859911
AllCCS[M+Na-2H]-145.032859911
AllCCS[M+HCOO]-146.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(+/-)-2,8-Epithio-cis-p-menthaneCC1CCC2CC1SC2(C)C1569.5Standard polar33892256
(+/-)-2,8-Epithio-cis-p-menthaneCC1CCC2CC1SC2(C)C1245.1Standard non polar33892256
(+/-)-2,8-Epithio-cis-p-menthaneCC1CCC2CC1SC2(C)C1256.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (+/-)-2,8-Epithio-cis-p-menthane GC-MS (Non-derivatized) - 70eV, Positivesplash10-056r-6900000000-8b2b9ed2c8da05e5a4042017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (+/-)-2,8-Epithio-cis-p-menthane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (+/-)-2,8-Epithio-cis-p-menthane 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 - (+/-)-2,8-Epithio-cis-p-menthane 10V, Positive-QTOFsplash10-00di-0900000000-d1ab69fccb6166c355db2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-2,8-Epithio-cis-p-menthane 20V, Positive-QTOFsplash10-05fr-9800000000-35e2bdf5c3c63aca49082016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-2,8-Epithio-cis-p-menthane 40V, Positive-QTOFsplash10-0gbd-9300000000-6abb270d4ad66f638ace2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-2,8-Epithio-cis-p-menthane 10V, Negative-QTOFsplash10-014i-1900000000-5483ae73e24974f6788f2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-2,8-Epithio-cis-p-menthane 20V, Negative-QTOFsplash10-014i-2900000000-ed78fc6c65be44cad4352016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-2,8-Epithio-cis-p-menthane 40V, Negative-QTOFsplash10-00gi-9000000000-71f2f10daf91cddaa1d12016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-2,8-Epithio-cis-p-menthane 10V, Negative-QTOFsplash10-014i-0900000000-a408b3cb85c882dcb9a02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-2,8-Epithio-cis-p-menthane 20V, Negative-QTOFsplash10-014i-0900000000-06181445d374cd1d8f492021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-2,8-Epithio-cis-p-menthane 40V, Negative-QTOFsplash10-014i-0900000000-e383d2b9396b4abf9f4e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-2,8-Epithio-cis-p-menthane 10V, Positive-QTOFsplash10-00di-1900000000-610ee73f2526076a1fe32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-2,8-Epithio-cis-p-menthane 20V, Positive-QTOFsplash10-05fs-9800000000-623af0f803e1d56ef42e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-2,8-Epithio-cis-p-menthane 40V, Positive-QTOFsplash10-0007-9100000000-8a0e5367863145910adc2021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • 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 IDFDB009359
KNApSAcK IDNot Available
Chemspider ID98299
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound109332
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. (). EAFUS: Everything Added to Food in the United States.. .