precursor

Showing entry for Phellandrene-alpha

Identification

PhytoHub ID
PHUB000077
Name
Phellandrene-alpha
Systematic Name
Not Available
Synonyms
  • p-Mentha-1,5-diene
CAS Number
Not Available
Average Mass
136.238
Monoisotopic Mass
136.125200515
Chemical Formula
C10H16
IUPAC Name
2-methyl-5-(propan-2-yl)cyclohexa-1,3-diene
InChI Key
OGLDWXZKYODSOB-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3
SMILES
CC(C)C1CC=C(C)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.33e-01 g/l
LogS (ALOGPS)
-3.01
LogP (ALOGPS)
4.29
Hydrogen Acceptors
0
Hydrogen Donors
0
Rotatable Bond Count
1
Polar Surface Area
0.0
Refractivity
47.819399999999995
Polarizability
17.129949625928795
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
Not Available
pKa (strongest acidic)
Not Available
Number of Rings
1
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
Menthane monoterpenoids
Alternative Parent Names
["Branched unsaturated hydrocarbons", "Cyclic olefins", "Monocyclic monoterpenoids", "Unsaturated aliphatic hydrocarbons"]
External Descriptor Annotations
["a sesquiterpenoid", "phellandrene"]
Substituent Names
["Aliphatic homomonocyclic compound", "Branched unsaturated hydrocarbon", "Cyclic olefin", "Hydrocarbon", "Monocyclic monoterpenoid", "Olefin", "P-menthane monoterpenoid", "Unsaturated aliphatic hydrocarbon", "Unsaturated hydrocarbon"]

Spectra from Phytohub

Spectrum TypeInstrument TypeTechnologyIon ModeCollision EnergyView
GC-MSEI-Binstrument=HITACHI M-80BpositiveNot AvailableView Spectrum
GC-MSEI-Binstrument=HITACHI M-80positiveNot AvailableView Spectrum
GC-MSEI-Binstrument=HITACHI M-80BpositiveNot AvailableView Spectrum
GC-MSEI-Binstrument=HITACHI M-80positiveNot AvailableView Spectrum
GC-MSGC-EI-QCollected by Yilin Wang May 2020 for CannabisDB, instrument= Agilent 7890B GC, Agilent 5977A MSDPositiveNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, energy0PositiveNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, energy0EiNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, energy0EiNot AvailableView 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
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Positive10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Positive20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Positive40VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Negative10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Negative20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Negative40VView Spectrum

Food Sources

NameGroup
DillHerbs and Spices PublicationsShow
PeppermintHerbs and Spices PublicationsShow
Sweet bayHerbs and Spices PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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