precursor

Showing entry for Terpineol-gamma

Identification

PhytoHub ID
PHUB000091
Name
Terpineol-gamma
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
154.253
Monoisotopic Mass
154.1357652
Chemical Formula
C10H18O
IUPAC Name
1-methyl-4-(propan-2-ylidene)cyclohexan-1-ol
InChI Key
NNRLDGQZIVUQTE-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H18O/c1-8(2)9-4-6-10(3,11)7-5-9/h11H,4-7H2,1-3H3
SMILES
CC(C)=C1CCC(C)(O)CC1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
3.68e+00 g/l
LogS (ALOGPS)
-1.62
LogP (ALOGPS)
2.68
Hydrogen Acceptors
1
Hydrogen Donors
1
Rotatable Bond Count
0
Polar Surface Area
20.23
Refractivity
48.195299999999996
Polarizability
18.917049802782486
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-1.033557228689819
pKa (strongest acidic)
19.03576308027019
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
["Cyclic alcohols and derivatives", "Hydrocarbon derivatives", "Monocyclic monoterpenoids", "Tertiary alcohols"]
External Descriptor Annotations
["Menthane monoterpenoids", "p-menthane monoterpenoid"]
Substituent Names
["Alcohol", "Aliphatic homomonocyclic compound", "Cyclic alcohol", "Hydrocarbon derivative", "Monocyclic monoterpenoid", "Organic oxygen compound", "Organooxygen compound", "P-menthane monoterpenoid", "Tertiary alcohol"]

Spectra from Online Resources

Record IDSourceDescriptionView
JP000248MassBankEI-B Spectrum - -, [M]+*View Spectra
JP000321MassBankEI-B Spectrum - -, [M]+*View Spectra
JP005799MassBankEI-B Spectrum - -, [M]+*View Spectra
JP006595MassBankEI-B Spectrum - -, [M]+*View Spectra
JP006609MassBankEI-B Spectrum - -, [M]+*View Spectra
JP007383MassBankEI-B Spectrum - -, [M]+*View Spectra
JP007542MassBankEI-B Spectrum - -, [M]+*View Spectra
JP007562MassBankEI-B Spectrum - -, [M]+*View Spectra
JP007933MassBankEI-B Spectrum - -, [M]+*View Spectra
JP008386MassBankEI-B Spectrum - -, [M]+*View Spectra

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052r-0900000000-8894f6cb807d0a23b2b72016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-6900000000-4efecf52617fe5acb9e92016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gb9-9300000000-f0504635524a05a1968d2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-cc9c8afbc571baf41afd2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0900000000-6f1b33d6bbaadae0eadb2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0k9i-4900000000-45655f8b6aceb5e1e5fe2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-d2363ae8d4dbdcccda802021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0900000000-49ee54964f54dd0edd892021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0lki-9400000000-32d6bda6110e6e26543f2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0012-9700000000-fee68b56fed2df696a552021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001j-9100000000-26851de82f3e42dc536b2021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-017l-9000000000-2eb63c820dcee3a92e5f2021-09-23View Spectrum

Food Sources

NameGroup
CheeseMilk and milk products 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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