metabolite

Showing entry for Perillyl alcohol

Identification

PhytoHub ID
PHUB000075
Name
Perillyl alcohol
Synonyms
Not Available
CAS Number
Not Available
Average Mass
152.237
Monoisotopic Mass
152.120115135
Chemical Formula
C10H16O
IUPAC Name
(-)-perillylalcohol
InChI Key
NDTYTMIUWGWIMO-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3
SMILES
CC(=C)C1CCC(CO)=CC1
Structure
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

Calculated Properties

Solubility (ALOGPS)
1.90e+00 g/l
LogS (ALOGPS)
-1.90
LogP (ALOGPS)
2.50
Hydrogen Acceptors
1
Hydrogen Donors
1
Rotatable Bond Count
2
Polar Surface Area
20.23
Refractivity
48.254999999999995
Polarizability
18.186695411456675
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-1.986736242852114
pKa (strongest acidic)
16.85657008950134
FreewebChemaxon powered

Precursor Taxonomy

PrecursorFamilyClassSub-class
LimoneneTerpenoidsMonoterpenoidsNot AvailableShow Precursor

Spectra

Record IDSourceDescriptionView
JP000133MassBankEI-B Spectrum - -, [M]+*View Spectra
JP005732MassBankEI-B Spectrum - -, [M]+*View Spectra
JP006591MassBankEI-B Spectrum - -, [M]+*View Spectra
JP006607MassBankEI-B Spectrum - -, [M]+*View Spectra
JP006682MassBankEI-B Spectrum - -, [M]+*View Spectra
JP009069MassBankEI-B Spectrum - -, [M]+*View Spectra
JP010926MassBankEI-B Spectrum - -, [M]+*View Spectra

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Limonene Perillyl alcoholhuman raturineC10H16O152.120115135 Publications
Back