precursor

Showing entry for Pinene-alpha

Identification

PhytoHub ID
PHUB000079
Name
Pinene-alpha
Systematic Name
Not Available
Synonyms
  • 2-Pinene
  • Pinene
CAS Number
Not Available
Average Mass
136.238
Monoisotopic Mass
136.125200515
Chemical Formula
C10H16
IUPAC Name
2,6,6-trimethylbicyclo[3.1.1]hept-2-ene
InChI Key
GRWFGVWFFZKLTI-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3
SMILES
CC1=CCC2CC1C2(C)C
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.58e-01 g/l
LogS (ALOGPS)
-2.94
LogP (ALOGPS)
3.66
Hydrogen Acceptors
0
Hydrogen Donors
0
Rotatable Bond Count
0
Polar Surface Area
0.0
Refractivity
44.7223
Polarizability
17.217859956732664
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
Not Available
pKa (strongest acidic)
Not Available
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Terpenoids
Class
Monoterpenoids
Sub-class
Not Available

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
["Branched unsaturated hydrocarbons", "Cyclic olefins", "Polycyclic hydrocarbons", "Unsaturated aliphatic hydrocarbons"]
External Descriptor Annotations
["Bicyclic monoterpenoids", "Cyclic monoterpenes", "an α-pinene", "pinene"]
Substituent Names
["Aliphatic homopolycyclic compound", "Bicyclic monoterpenoid", "Branched unsaturated hydrocarbon", "Cyclic olefin", "Hydrocarbon", "Olefin", "Pinane monoterpenoid", "Polycyclic hydrocarbon", "Unsaturated aliphatic hydrocarbon", "Unsaturated hydrocarbon"]

Spectra from Online Resources

Record IDSourceDescriptionView
JP000245MassBankEI-B Spectrum - -, [M]+*View Spectra
JP004717MassBankEI-B Spectrum - -, [M]+*View Spectra
JP005733MassBankEI-B Spectrum - -, [M]+*View Spectra
JP007117MassBankEI-B Spectrum - -, [M]+*View Spectra
JP011073MassBankEI-B Spectrum - -, [M]+*View Spectra

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-89e84f859d8f1f97d5c22016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0900000000-fb8d56b761aae12a505c2016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dr-0900000000-bfe7e4ba927cd83956b42016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-5e150dd4370565464dad2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-5e150dd4370565464dad2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kr-0900000000-b5dcbaea24fd03f1cbf92016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-a013b4ae27f975ab56212021-10-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-a013b4ae27f975ab56212021-10-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-0900000000-1a368fcdf84da3da6f722021-10-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-32bfa268614bcd6c4f812021-10-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0900000000-32bfa268614bcd6c4f812021-10-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fr-0900000000-eb6403ceb156dbbc7ce82021-10-21View Spectrum

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Pinene-alpha Verbenol (trans-)rabbiturine (major)Not AvailableNot AvailableNot AvailableNot AvailableC10H16O152.120115135 Publications
Pinene-alpha MyrtenolrabbiturineNot AvailableNot AvailableNot AvailableNot AvailableC10H16O152.120115135 Publications
Pinene-alpha Myrtenic acidrabbiturineNot AvailableNot AvailableNot AvailableNot AvailableC10H14O2166.099379691 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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