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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:28 UTC
Update Date2021-09-14 15:45:37 UTC
HMDB IDHMDB0032377
Secondary Accession Numbers
  • HMDB32377
Metabolite Identification
Common Name2,3 or 10-Mercaptopinane
Description2,3 or 10-Mercaptopinane belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Based on a literature review a small amount of articles have been published on 2,3 or 10-Mercaptopinane.
Structure
Data?1563862255
Synonyms
ValueSource
2,6,6-Trimethyl-bicyclo(3.1.1)heptane-2-thiolHMDB
2,6,6-Trimethyl-bicyclo[3.1.1]heptane-2-thiolHMDB
2,6,6-trimethylbicyclo(3.1.1)Heptane-2-thiolHMDB
2-,3-,10-MercaptopinaneHMDB
2-mercapto-PinaneHMDB
2-MercaptopinaneHMDB
2-PinanethiolHMDB
2-Pinanethiol (6ci,8ci)HMDB
Pinanyl mercaptanHMDB
Chemical FormulaC10H18S
Average Molecular Weight170.315
Monoisotopic Molecular Weight170.112921266
IUPAC Name2,6,6-trimethylbicyclo[3.1.1]heptane-2-thiol
Traditional Name2,6,6-trimethylbicyclo[3.1.1]heptane-2-thiol
CAS Registry Number23832-18-0
SMILES
CC1(C)C2CC1C(C)(S)CC2
InChI Identifier
InChI=1S/C10H18S/c1-9(2)7-4-5-10(3,11)8(9)6-7/h7-8,11H,4-6H2,1-3H3
InChI KeyZPUCQOXKFCVYGL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentBicyclic monoterpenoids
Alternative Parents
Substituents
  • Pinane monoterpenoid
  • Bicyclic monoterpenoid
  • Alkylthiol
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0099 g/LALOGPS
logP10(4.34) g/LALOGPS
logP10(2.94) g/LChemAxon
logS10(-4.2) g/LALOGPS
pKa (Strongest Acidic)9.93ChemAxon
pKa (Strongest Basic)-9.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity51.68 m³·mol⁻¹ChemAxon
Polarizability20.5 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+139.51331661259
DarkChem[M-H]-133.95831661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,3 or 10-Mercaptopinane GC-MS (Non-derivatized) - 70eV, Positivesplash10-059i-4900000000-c803f70eb2b21112d9d42017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3 or 10-Mercaptopinane 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 - 2,3 or 10-Mercaptopinane 10V, Positive-QTOFsplash10-00di-0900000000-266ab295c9faac0aebb52016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3 or 10-Mercaptopinane 20V, Positive-QTOFsplash10-00di-0900000000-4c015c984a18906375f12016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3 or 10-Mercaptopinane 40V, Positive-QTOFsplash10-00dr-0900000000-b6fade1b7157dc8ed7f22016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3 or 10-Mercaptopinane 10V, Negative-QTOFsplash10-014r-0900000000-58840d75168fa536584c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3 or 10-Mercaptopinane 20V, Negative-QTOFsplash10-014r-0900000000-b027e402ea90a461c6f22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3 or 10-Mercaptopinane 40V, Negative-QTOFsplash10-001i-6900000000-a9a2f672bcf385ae2f292016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3 or 10-Mercaptopinane 10V, Negative-QTOFsplash10-014i-0900000000-a408b3cb85c882dcb9a02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3 or 10-Mercaptopinane 20V, Negative-QTOFsplash10-014i-0900000000-a408b3cb85c882dcb9a02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3 or 10-Mercaptopinane 40V, Negative-QTOFsplash10-014i-0900000000-a408b3cb85c882dcb9a02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3 or 10-Mercaptopinane 10V, Positive-QTOFsplash10-00di-0900000000-19d991403563785597482021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3 or 10-Mercaptopinane 20V, Positive-QTOFsplash10-00di-0900000000-4e81aee3a6d1d79cb4152021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3 or 10-Mercaptopinane 40V, Positive-QTOFsplash10-00dr-0900000000-54e52add685c66766d192021-09-23Wishart 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 IDFDB009794
KNApSAcK IDNot Available
Chemspider ID82165
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound90984
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. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). EAFUS: Everything Added to Food in the United States.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.