precursor

Showing entry for Terpinene-alpha

Identification

PhytoHub ID
PHUB000088
Name
Terpinene-alpha
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
136.238
Monoisotopic Mass
136.125200515
Chemical Formula
C10H16
IUPAC Name
1-methyl-4-(propan-2-yl)cyclohexa-1,3-diene
InChI Key
YHQGMYUVUMAZJR-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8H,5,7H2,1-3H3
SMILES
CC(C)C1=CC=C(C)CC1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
4.98e-01 g/l
LogS (ALOGPS)
-2.44
LogP (ALOGPS)
4.51
Hydrogen Acceptors
0
Hydrogen Donors
0
Rotatable Bond Count
1
Polar Surface Area
0.0
Refractivity
47.5528
Polarizability
17.59766451367851
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
["Cyclic monoterpenes", "Menthane monoterpenoids", "a monoterpenoid", "monoterpene"]
Substituent Names
["Aliphatic homomonocyclic compound", "Branched unsaturated hydrocarbon", "Cyclic olefin", "Hydrocarbon", "Monocyclic monoterpenoid", "Olefin", "P-menthane monoterpenoid", "Unsaturated aliphatic hydrocarbon", "Unsaturated hydrocarbon"]

Spectra from Online Resources

Record IDSourceDescriptionView
JP004717MassBankEI-B Spectrum - -, [M]+*View Spectra
JP007119MassBankEI-B Spectrum - -, [M]+*View Spectra
JP007398MassBankEI-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-2900000000-52130a4409b06401c2772015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9700000000-349bdb9de1ad5c9d79172015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-1000-9100000000-4f3636bfa36656ebc3502015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-954e07bd601b6ad954252015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-e41a6714348b3249ddac2015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014u-5900000000-9a9e0414dcb34d9209832015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000j-9600000000-17d717eb220781ad4cc12021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0536-9100000000-3f771329175d59bc664c2021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00mo-9000000000-68b4409b06699bad322f2021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-a013b4ae27f975ab56212021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-a013b4ae27f975ab56212021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9400000000-20ffbcb6b8f03ba79f672021-09-24View Spectrum

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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