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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:02:34 UTC
Update Date2022-03-07 02:54:22 UTC
HMDB IDHMDB0035100
Secondary Accession Numbers
  • HMDB35100
Metabolite Identification
Common Name2-Pinen-10-ol
Description2-Pinen-10-ol, also known as pin-2-ene-10-ol or myrtenol, belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Thus, 2-pinen-10-ol is considered to be an isoprenoid. Based on a literature review a small amount of articles have been published on 2-Pinen-10-ol.
Structure
Data?1563862665
Synonyms
ValueSource
6,6-Dimethyl-2-oxymethylbicyclo(1.1.3)hept-2-eneHMDB
MyrtenolHMDB
6,6-Dimethylbicyclo(3.1.1)hept-2-ene-2-methanolHMDB
Pin-2-ene-10-olHMDB
2-Pinen-10-olKEGG
Chemical FormulaC10H16O
Average Molecular Weight152.237
Monoisotopic Molecular Weight152.120115135
IUPAC Name{6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}methanol
Traditional Namemyrtenol
CAS Registry Number111957-74-5
SMILES
CC1(C)C2CC1C(CO)=CC2
InChI Identifier
InChI=1S/C10H16O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,8-9,11H,4-6H2,1-2H3
InChI KeyRXBQNMWIQKOSCS-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
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
Ontology
Disposition

Biological location

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point221.00 to 222.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility426.9 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.220The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.67 g/LALOGPS
logP2.71ALOGPS
logP1.52ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)17.1ChemAxon
pKa (Strongest Basic)-1.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity46.5 m³·mol⁻¹ChemAxon
Polarizability18.11 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
DarkChem[M+H]+132.80831661259
DarkChem[M-H]-129.94631661259
DeepCCS[M+H]+148.94130932474
DeepCCS[M-H]-145.44430932474
DeepCCS[M-2H]-182.43830932474
DeepCCS[M+Na]+157.96530932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Pinen-10-olCC1(C)C2CC1C(CO)=CC21866.7Standard polar33892256
2-Pinen-10-olCC1(C)C2CC1C(CO)=CC21180.4Standard non polar33892256
2-Pinen-10-olCC1(C)C2CC1C(CO)=CC21222.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Pinen-10-ol,1TMS,isomer #1CC1(C)C2CC=C(CO[Si](C)(C)C)C1C21280.1Semi standard non polar33892256
2-Pinen-10-ol,1TBDMS,isomer #1CC1(C)C2CC=C(CO[Si](C)(C)C(C)(C)C)C1C21530.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Pinen-10-ol EI-B (Non-derivatized)splash10-004l-9200000000-7a93d65b58c2e58974412017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Pinen-10-ol EI-B (Non-derivatized)splash10-004l-9200000000-7a93d65b58c2e58974412018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Pinen-10-ol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fl0-4900000000-2a40c738c2cc38cfabe62017-07-27Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Pinen-10-ol GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9420000000-ca6d4e365a12ebd1b2f32017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Pinen-10-ol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Pinen-10-ol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Pinen-10-ol GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Pinen-10-ol n/a 10V, positive-QTOFsplash10-0a4l-6900000000-45118a8a1453a34efaa02020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Pinen-10-ol QTOF 4V, positive-QTOFsplash10-000l-6900000000-2388ded10ed4fe162f172020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Pinen-10-ol QTOF 5V, positive-QTOFsplash10-000l-7900000000-f25d08f01343ba8199fc2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Pinen-10-ol QTOF 7V, positive-QTOFsplash10-052o-9700000000-74b0d6ac5ad420d295e02020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Pinen-10-ol QTOF 10V, positive-QTOFsplash10-002f-9400000000-27018c27781be829c0c52020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Pinen-10-ol QTOF 15V, positive-QTOFsplash10-002f-9100000000-cea337923c612cb45cdb2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Pinen-10-ol QTOF 17V, positive-QTOFsplash10-002f-9100000000-2f54eeadc35cefcad3e72020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Pinen-10-ol QTOF 20V, positive-QTOFsplash10-004l-9000000000-c11561c22c7218c5a3922020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Pinen-10-ol QTOF 23V, positive-QTOFsplash10-004l-9000000000-1a7c71bdaa1376efa2672020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Pinen-10-ol QTOF 25V, positive-QTOFsplash10-004l-9000000000-4f93863efc5df013bee22020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Pinen-10-ol QTOF 27V, positive-QTOFsplash10-004l-9000000000-74ea30a94427b7905ca72020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Pinen-10-ol QTOF 30V, positive-QTOFsplash10-004i-9000000000-a8e29b8db60192c5941b2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Pinen-10-ol QTOF 33V, positive-QTOFsplash10-004i-9000000000-7f717084770a8edad49f2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Pinen-10-ol QTOF 35V, positive-QTOFsplash10-004i-9000000000-69dc355d3b7795577c812020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Pinen-10-ol QTOF 40V, positive-QTOFsplash10-004i-9000000000-79aedb58000fc28b7f472020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Pinen-10-ol QTOF 45V, positive-QTOFsplash10-0ufu-9000000000-58bd3fd0a23ba1eea3312020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Pinen-10-ol Orbitrap 1V, positive-QTOFsplash10-000i-0900000000-e2cf784bd792841300532020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Pinen-10-ol Orbitrap 1V, positive-QTOFsplash10-000i-1900000000-1d60dfabe2c8efd018292020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Pinen-10-ol Orbitrap 2V, positive-QTOFsplash10-000i-1900000000-30e6182e23ce5b6954a02020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Pinen-10-ol Orbitrap 2V, positive-QTOFsplash10-000i-2900000000-46c7a5851c6e596d3a242020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Pinen-10-ol Orbitrap 3V, positive-QTOFsplash10-052r-3900000000-fb0dde5328f03783b3eb2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Pinen-10-ol Orbitrap 3V, positive-QTOFsplash10-052u-4900000000-b2b56235707a09c49d222020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Pinen-10-ol Orbitrap 3V, positive-QTOFsplash10-052o-5900000000-ea2455d78db3c83895662020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Pinen-10-ol Orbitrap 4V, positive-QTOFsplash10-052f-8900000000-ff0ec2d34241bad50b422020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Pinen-10-ol Orbitrap 6V, positive-QTOFsplash10-052f-9500000000-9842df5796a818ef94e62020-07-22HMDB team, MONAView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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 IDFDB013759
KNApSAcK IDC00037531
Chemspider ID10137
KEGG Compound IDC11938
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMyrtenol
METLIN IDNot Available
PubChem Compound10582
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1008881
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.