metabolite

Showing entry for Verbenol (trans-)

Identification

PhytoHub ID
PHUB001026
Name
Verbenol (trans-)
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
152.237
Monoisotopic Mass
152.120115135
Chemical Formula
C10H16O
IUPAC Name
4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol
InChI Key
WONIGEXYPVIKFS-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H16O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-9,11H,5H2,1-3H3
SMILES
CC1=CC(O)C2CC1C2(C)C
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
3.51e+00 g/l
LogS (ALOGPS)
-1.64
LogP (ALOGPS)
2.07
Hydrogen Acceptors
1
Hydrogen Donors
1
Rotatable Bond Count
0
Polar Surface Area
20.23
Refractivity
46.160799999999995
Polarizability
18.034253803250834
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-1.229259008687073
pKa (strongest acidic)
18.58834245842004
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", "Secondary alcohols"]
External Descriptor Annotations
["a monoterpenol", "an insect hormone"]
Substituent Names
["Alcohol", "Aliphatic homopolycyclic compound", "Bicyclic monoterpenoid", "Hydrocarbon derivative", "Organic oxygen compound", "Organooxygen compound", "Pinane monoterpenoid", "Secondary alcohol"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f79-0900000000-6ff630040559510e3f1d2015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f79-0900000000-d77ee423e0f6f183d1df2015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kr-0900000000-bffee4e8536c2e4722c42015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-1384a080edbf08e603852015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0900000000-66f689eb5b9ce53ca27c2015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udr-0900000000-f5d698ddd2cc8c2502fb2015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-c373c9eea3cebf186f532021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0900000000-c373c9eea3cebf186f532021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-0900000000-c8f08741da2f9e0cc3d02021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-ed74c9ab4d3b693dc4fd2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f79-0900000000-4ea2325ddaf644f1dd2d2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014r-0900000000-688f35897c40c564f2a92021-09-22View 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 Verbenol (trans-)rabbiturine (major)Not AvailableNot AvailableNot AvailableNot AvailableC10H16O152.120115135 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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