precursor

Showing entry for Linalool (trans-8-hydroxy-)

Identification

PhytoHub ID
PHUB000055
Name
Linalool (trans-8-hydroxy-)
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
170.252
Monoisotopic Mass
170.13067982
Chemical Formula
C10H18O2
IUPAC Name
(2E)-2,6-dimethylocta-2,7-diene-1,6-diol
InChI Key
NSMIMJYEKVSYMT-RMKNXTFCSA-N
InChI Identifier
InChI=1S/C10H18O2/c1-4-10(3,12)7-5-6-9(2)8-11/h4,6,11-12H,1,5,7-8H2,2-3H3/b9-6+
SMILES
[H]OC\C(C)=C\CCC(C)(O[H])C=C
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
4.55e+00 g/l
LogS (ALOGPS)
-1.57
LogP (ALOGPS)
1.35
Hydrogen Acceptors
2
Hydrogen Donors
2
Rotatable Bond Count
5
Polar Surface Area
40.46
Refractivity
51.9813
Polarizability
20.246831190528354
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-1.2856637071402215
pKa (strongest acidic)
16.644023096128976
Number of Rings
0
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Terpenoids
Class
Monoterpenoids
Sub-class
Not Available

Spectra from Online Resources

Record IDSourceDescriptionView
JP008388MassBankEI-B Spectrum - -, [M]+*View Spectra

Food Sources

NameGroup
GrapeFruit, Berries PublicationsShow
Grape wineBeverages, Alcoholic 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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