metabolite

Showing entry for Myrtenol

Identification

PhytoHub ID
PHUB001027
Name
Myrtenol
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
152.237
Monoisotopic Mass
152.120115135
Chemical Formula
C10H16O
IUPAC Name
{6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}methanol
InChI Key
RXBQNMWIQKOSCS-UHFFFAOYSA-N
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
SMILES
CC1(C)C2CC1C(CO)=CC2
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.67e+00 g/l
LogS (ALOGPS)
-1.96
LogP (ALOGPS)
2.71
Hydrogen Acceptors
1
Hydrogen Donors
1
Rotatable Bond Count
1
Polar Surface Area
20.23
Refractivity
46.497
Polarizability
18.104555949368933
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-1.8813307803677821
pKa (strongest acidic)
17.097551942460488
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Metabolite

Family
Terpenoid metabolites
Class
Monoterpenoid metabolites
Sub-class
Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
Pinene-alphaTerpenoidsMonoterpenoidsNot AvailableShow Food Phytochemical

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Prenol lipids
Super-class
Lipids and lipid-like molecules
Sub-class
Monoterpenoids
Direct Parent Name
Bicyclic monoterpenoids
Alternative Parent Names
["Hydrocarbon derivatives", "Primary alcohols"]
External Descriptor Annotations
["Bicyclic monoterpenoids", "Cyclic monoterpenes", "monoterpenoid"]
Substituent Names
["Alcohol", "Aliphatic homopolycyclic compound", "Bicyclic monoterpenoid", "Hydrocarbon derivative", "Organic oxygen compound", "Organooxygen compound", "Pinane monoterpenoid", "Primary alcohol"]

Spectra from Phytohub

Spectrum TypeInstrument TypeTechnologyIon ModeCollision EnergyView
GC-MSEI-Binstrument=HITACHI M-80BpositiveNot AvailableView Spectrum
GC-MSEI-Binstrument=HITACHI M-80BpositiveNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, energy0PositiveNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: CC1(C)C2CC=C(CO[Si](C)(C)C)C1C2)PositiveNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, energy0EiNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, energy0EiNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC1(C)C2CC=C(CO[Si](C)(C)C(C)(C)C)C1C2)PositiveNot AvailableView Spectrum
LC-MS/MSn/aadduct_type [M+H-H2O]+ original_collision_energy 35 % nominal CannabisDB spectra from NIST14 2020 June Thermo Finnigan LTQpositive10VView Spectrum
LC-MS/MSQTOFadduct_type [M+H-H2O]+ original_collision_energy 4 CannabisDB spectra from NIST14 2020 June Agilent QTOF 6530positive4VView Spectrum
LC-MS/MSQTOFadduct_type [M+H-H2O]+ original_collision_energy 5 CannabisDB spectra from NIST14 2020 June Agilent QTOF 6530positive5VView Spectrum
LC-MS/MSQTOFadduct_type [M+H-H2O]+ original_collision_energy 7 CannabisDB spectra from NIST14 2020 June Agilent QTOF 6530positive7VView Spectrum
LC-MS/MSQTOFadduct_type [M+H-H2O]+ original_collision_energy 10 CannabisDB spectra from NIST14 2020 June Agilent QTOF 6530positive10VView Spectrum
LC-MS/MSQTOFadduct_type [M+H-H2O]+ original_collision_energy 15 CannabisDB spectra from NIST14 2020 June Agilent QTOF 6530positive15VView Spectrum
LC-MS/MSQTOFadduct_type [M+H-H2O]+ original_collision_energy 17 CannabisDB spectra from NIST14 2020 June Agilent QTOF 6530positive17VView Spectrum
LC-MS/MSQTOFadduct_type [M+H-H2O]+ original_collision_energy 20 CannabisDB spectra from NIST14 2020 June Agilent QTOF 6530positive20VView Spectrum
LC-MS/MSQTOFadduct_type [M+H-H2O]+ original_collision_energy 23 CannabisDB spectra from NIST14 2020 June Agilent QTOF 6530positive23VView Spectrum
LC-MS/MSQTOFadduct_type [M+H-H2O]+ original_collision_energy 25 CannabisDB spectra from NIST14 2020 June Agilent QTOF 6530positive25VView Spectrum
LC-MS/MSQTOFadduct_type [M+H-H2O]+ original_collision_energy 27 CannabisDB spectra from NIST14 2020 June Agilent QTOF 6530positive27VView Spectrum
LC-MS/MSQTOFadduct_type [M+H-H2O]+ original_collision_energy 30 CannabisDB spectra from NIST14 2020 June Agilent QTOF 6530positive30VView Spectrum
LC-MS/MSQTOFadduct_type [M+H-H2O]+ original_collision_energy 33 CannabisDB spectra from NIST14 2020 June Agilent QTOF 6530positive33VView Spectrum
LC-MS/MSQTOFadduct_type [M+H-H2O]+ original_collision_energy 35 CannabisDB spectra from NIST14 2020 June Agilent QTOF 6530positive35VView Spectrum
LC-MS/MSQTOFadduct_type [M+H-H2O]+ original_collision_energy 40 CannabisDB spectra from NIST14 2020 June Agilent QTOF 6530positive40VView Spectrum
LC-MS/MSQTOFadduct_type [M+H-H2O]+ original_collision_energy 45 CannabisDB spectra from NIST14 2020 June Agilent QTOF 6530positive45VView Spectrum
LC-MS/MSOrbitrapadduct_type [M+H-H2O]+ original_collision_energy 5 nominal CannabisDB spectra from NIST14 2020 June Thermo Finnigan Elite Orbitrappositive1VView Spectrum
LC-MS/MSOrbitrapadduct_type [M+H-H2O]+ original_collision_energy 6 nominal CannabisDB spectra from NIST14 2020 June Thermo Finnigan Elite Orbitrappositive1VView Spectrum
LC-MS/MSOrbitrapadduct_type [M+H-H2O]+ original_collision_energy 8 nominal CannabisDB spectra from NIST14 2020 June Thermo Finnigan Elite Orbitrappositive2VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDPositive10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDPositive20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDPositive40VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDNegative10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDNegative20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDNegative40VView Spectrum

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
Pinene-alphaMandarin orange (Clementine, Tangerine)Fruit, Citrus PublicationsShow
Pinene-alphaNutmegHerbs and Spices PublicationsShow
Pinene-alphaOrange juiceBeverages, Non-alcoholic PublicationsShow
Pinene-alphaPepperHerbs and Spices PublicationsShow
Pinene-alphaPeppermintHerbs and Spices PublicationsShow
Pinene-alphaStar aniseHerbs and Spices PublicationsShow
Pinene-alphaSweet bayHerbs and Spices PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Pinene-alpha MyrtenolrabbiturineNot AvailableNot AvailableNot AvailableNot AvailableC10H16O152.120115135 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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