Showing Compound Card for 2-Pinen-10-ol (CDB005267)

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Record Information
Version1.0
Created at2020-04-17 19:26:04 UTC
Updated at2020-12-07 19:11:51 UTC
CannabisDB IDCDB005267
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name2-Pinen-10-ol
Description2-Pinen-10-ol, also known as pin-2-ene-10-ol, 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 lipid molecule. 2-Pinen-10-ol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 2-Pinen-10-ol is expected to be in Cannabis as all living plants are known to produce and metabolize it.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
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 Weight152.24
Monoisotopic Molecular Weight152.1201
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

Route of exposure:

Biological location:

Source:

Role

Industrial application:

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
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
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS2-Pinen-10-ol, non-derivatized, GC-MS Spectrumsplash10-004l-9200000000-7a93d65b58c2e5897441Spectrum
GC-MS2-Pinen-10-ol, non-derivatized, GC-MS Spectrumsplash10-004l-9200000000-7a93d65b58c2e5897441Spectrum
Predicted GC-MS2-Pinen-10-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0fl0-4900000000-2a40c738c2cc38cfabe6Spectrum
Predicted GC-MS2-Pinen-10-ol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-9420000000-ca6d4e365a12ebd1b2f3Spectrum
Predicted GC-MS2-Pinen-10-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-Pinen-10-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-Pinen-10-ol, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - n/a 10V, positivesplash10-0a4l-6900000000-45118a8a1453a34efaa02020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 4V, positivesplash10-000l-6900000000-2388ded10ed4fe162f172020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 5V, positivesplash10-000l-7900000000-f25d08f01343ba8199fc2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 7V, positivesplash10-052o-9700000000-74b0d6ac5ad420d295e02020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 10V, positivesplash10-002f-9400000000-27018c27781be829c0c52020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 15V, positivesplash10-002f-9100000000-cea337923c612cb45cdb2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 17V, positivesplash10-002f-9100000000-2f54eeadc35cefcad3e72020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 20V, positivesplash10-004l-9000000000-c11561c22c7218c5a3922020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 23V, positivesplash10-004l-9000000000-1a7c71bdaa1376efa2672020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 25V, positivesplash10-004l-9000000000-4f93863efc5df013bee22020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 27V, positivesplash10-004l-9000000000-74ea30a94427b7905ca72020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 30V, positivesplash10-004i-9000000000-a8e29b8db60192c5941b2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 33V, positivesplash10-004i-9000000000-7f717084770a8edad49f2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 35V, positivesplash10-004i-9000000000-69dc355d3b7795577c812020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 40V, positivesplash10-004i-9000000000-79aedb58000fc28b7f472020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 45V, positivesplash10-0ufu-9000000000-58bd3fd0a23ba1eea3312020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 1V, positivesplash10-000i-0900000000-e2cf784bd792841300532020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 1V, positivesplash10-000i-1900000000-1d60dfabe2c8efd018292020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 2V, positivesplash10-000i-1900000000-30e6182e23ce5b6954a02020-07-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udr-0900000000-b19ea4150917a6bafd942015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0900000000-aec595a21a1484e269cb2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kr-0900000000-a4ed5627231523db689b2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-3c298e096851b5f5f3c62015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0uk9-0900000000-431fc5e7bd81c6899b0d2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-0900000000-13dd05855689717c22262015-04-25View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0035100
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB 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
References
General ReferencesNot Available