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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:18 UTC
Update Date2022-03-07 02:53:22 UTC
HMDB IDHMDB0032530
Secondary Accession Numbers
  • HMDB32530
Metabolite Identification
Common NameThujyl alcohol
DescriptionThujyl alcohol, also known as 3-thujanol or isothujol, 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 significant number of articles have been published on Thujyl alcohol.
Structure
Data?1601247985
Synonyms
ValueSource
(+)-3-ThujanolHMDB
(+)-IsothujolHMDB
3-ThujanolHMDB
4-Methyl-1-(1-methylethyl)bicyclo[3.1.0]hexan-3-olHMDB
IsothujolHMDB
Chemical FormulaC10H18O
Average Molecular Weight154.253
Monoisotopic Molecular Weight154.1357652
IUPAC Name(1S,3S,4S,5R)-4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-ol
Traditional Name(1S,3S,4S,5R)-1-isopropyl-4-methylbicyclo[3.1.0]hexan-3-ol
CAS Registry Number7712-79-0
SMILES
CC(C)[C@@]12C[C@@H]1[C@H](C)[C@@H](O)C2
InChI Identifier
InChI=1S/C10H18O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-9,11H,4-5H2,1-3H3/t7-,8+,9-,10-/m0/s1
InChI KeyDZVXRFMREAADPP-JXUBOQSCSA-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
  • Bicyclic monoterpenoid
  • Thujane monoterpenoid
  • Cyclic alcohol
  • Secondary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic 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 Solubility0.86 g/LALOGPS
logP1.59ALOGPS
logP1.9ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)18.66ChemAxon
pKa (Strongest Basic)-1.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity45.46 m³·mol⁻¹ChemAxon
Polarizability18.72 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-177.42530932474
DeepCCS[M+Na]+152.34230932474
AllCCS[M+H]+134.232859911
AllCCS[M+H-H2O]+129.932859911
AllCCS[M+NH4]+138.232859911
AllCCS[M+Na]+139.332859911
AllCCS[M-H]-139.232859911
AllCCS[M+Na-2H]-140.432859911
AllCCS[M+HCOO]-141.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Thujyl alcoholCC(C)[C@@]12C[C@@H]1[C@H](C)[C@@H](O)C21655.2Standard polar33892256
Thujyl alcoholCC(C)[C@@]12C[C@@H]1[C@H](C)[C@@H](O)C21119.1Standard non polar33892256
Thujyl alcoholCC(C)[C@@]12C[C@@H]1[C@H](C)[C@@H](O)C21145.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Thujyl alcohol,1TMS,isomer #1CC(C)[C@]12C[C@H](O[Si](C)(C)C)[C@@H](C)[C@H]1C21210.9Semi standard non polar33892256
Thujyl alcohol,1TBDMS,isomer #1CC(C)[C@]12C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H]1C21449.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Thujyl alcohol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Thujyl alcohol 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 - Thujyl alcohol 10V, Positive-QTOFsplash10-0002-9700000000-6c90aa8b6580d074ce7a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thujyl alcohol 20V, Positive-QTOFsplash10-053v-9300000000-c6991d0ae42dc634eb662021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thujyl alcohol 40V, Positive-QTOFsplash10-0006-9400000000-f36e9a982a0f1cc052212021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thujyl alcohol 10V, Negative-QTOFsplash10-0udi-0900000000-d2363ae8d4dbdcccda802021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thujyl alcohol 20V, Negative-QTOFsplash10-0udi-0900000000-d2363ae8d4dbdcccda802021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thujyl alcohol 40V, Negative-QTOFsplash10-0udi-0900000000-0a4f25aff8dca91de6112021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • 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 IDNot Available
KNApSAcK IDNot Available
Chemspider ID10216204
KEGG Compound IDC20261
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12304603
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.