Hmdb loader
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:14:21 UTC
Update Date2021-09-14 15:45:31 UTC
HMDB IDHMDB0036996
Secondary Accession Numbers
  • HMDB36996
Metabolite Identification
Common Namebeta-Terpineol
Descriptionbeta-Terpineol is found in cardamom. beta-Terpineol is a flavouring ingredient.Terpineol is a naturally occurring monoterpene alcohol that has been isolated from a variety of sources such as cajuput oil, pine oil, and petitgrain oil. There are three isomers, alpha-, beta-, and gamma-terpineol, the last two differing only by the location of the double bond. Terpineol is usually a mixture of these isomers with alpha-terpineol as the major constituent. (Wikipedia).
Structure
Data?1601259593
Synonyms
ValueSource
b-TerpineolGenerator
Β-terpineolGenerator
(Z)-beta-TerpineolHMDB
cis-beta-TterpineolHMDB
cis-P-Menth-8-en-1-olHMDB
cis-b-TerpineolGenerator
cis-β-TerpineolGenerator
(Z)-β-TerpineolPhytoBank
cis-beta-TerpineolPhytoBank
trans-1-Methyl-4-(1-methylethenyl)cyclohexanolPhytoBank
1-Methyl-4-(1-methylethenyl)cyclohexanolPhytoBank
4-(1-Methylethenyl)-1-methyl-cyclohexanolPhytoBank
beta-TerpineolPhytoBank
p-Menth-8-en-1-olPhytoBank
Chemical FormulaC10H18O
Average Molecular Weight154.2493
Monoisotopic Molecular Weight154.135765198
IUPAC Name(1r,4r)-1-methyl-4-(prop-1-en-2-yl)cyclohexan-1-ol
Traditional Name(1r,4r)-1-methyl-4-(prop-1-en-2-yl)cyclohexan-1-ol
CAS Registry Number7299-40-3
SMILES
CC(=C)[C@H]1CC[C@](C)(O)CC1
InChI Identifier
InChI=1S/C10H18O/c1-8(2)9-4-6-10(3,11)7-5-9/h9,11H,1,4-7H2,2-3H3/t9-,10-
InChI KeyRUJPNZNXGCHGID-MGCOHNPYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentMenthane monoterpenoids
Alternative Parents
Substituents
  • P-menthane monoterpenoid
  • Monocyclic monoterpenoid
  • Cyclohexanol
  • Tertiary alcohol
  • Cyclic alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point32.5 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility2.2 mg/mL at 15 °CNot Available
LogPNot AvailableNot Available
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.99 g/LALOGPS
logP10(2.73) g/LALOGPS
logP10(2.23) g/LChemAxon
logS10(-2.2) g/LALOGPS
pKa (Strongest Acidic)19ChemAxon
pKa (Strongest Basic)-1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity47.39 m³·mol⁻¹ChemAxon
Polarizability18.8 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+138.50731661259
DarkChem[M-H]-132.91531661259

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
beta-Terpineol,1TMS,#1C=C(C)[C@H]1CC[C@](C)(O[Si](C)(C)C)CC11288.2Semi standard non polarhttps://arxiv.org/abs/1905.12712
beta-Terpineol,1TBDMS,#1C=C(C)[C@H]1CC[C@](C)(O[Si](C)(C)C(C)(C)C)CC11550.6Semi standard non polarhttps://arxiv.org/abs/1905.12712
beta-Terpineol,1TMS,#1C=C(C)[C@H]1CC[C@](C)(O[Si](C)(C)C)CC11288.2Semi standard non polarhttps://arxiv.org/abs/1905.12712
beta-Terpineol,1TBDMS,#1C=C(C)[C@H]1CC[C@](C)(O[Si](C)(C)C(C)(C)C)CC11550.6Semi standard non polarhttps://arxiv.org/abs/1905.12712
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - beta-Terpineol GC-MS (Non-derivatized) - 70eV, Positivesplash10-001c-9300000000-cb9314ca71a7307b2c552017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - beta-Terpineol GC-MS (1 TMS) - 70eV, Positivesplash10-01z3-9320000000-478884b67a441baf90672017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - beta-Terpineol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - beta-Terpineol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - beta-Terpineol 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 - beta-Terpineol 10V, Positive-QTOFsplash10-052r-0900000000-8f61d15cae2b1971e7962016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Terpineol 20V, Positive-QTOFsplash10-052r-5900000000-63fbe763a78c74d445372016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Terpineol 40V, Positive-QTOFsplash10-0gb9-9200000000-9006b2c831fe571b547a2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Terpineol 10V, Negative-QTOFsplash10-0udi-0900000000-91c87400dabeb77f0a212016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Terpineol 20V, Negative-QTOFsplash10-0udi-0900000000-95e141cc29b1b6d974b82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Terpineol 40V, Negative-QTOFsplash10-000i-4900000000-6dffdc4ebd36173815b72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Terpineol 10V, Positive-QTOFsplash10-0002-9500000000-ce50651b2b6083810ed72021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Terpineol 20V, Positive-QTOFsplash10-001m-9000000000-40bbc7e16404054f6d4e2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Terpineol 40V, Positive-QTOFsplash10-017i-9000000000-db5badedfb2173d0077e2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Terpineol 10V, Negative-QTOFsplash10-0udi-0900000000-d2363ae8d4dbdcccda802021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Terpineol 20V, Negative-QTOFsplash10-0udi-0900000000-4d86d4f9d013d581f1892021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Terpineol 40V, Negative-QTOFsplash10-0lki-9400000000-503d64b6a0283515c4e32021-09-22Wishart 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 IDFDB016221
KNApSAcK IDC00029352
Chemspider ID10186979
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1559421
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.