metabolite

Showing entry for 6,7-epoxygeraniol

Identification

PhytoHub ID
PHUB003088
Name
6,7-epoxygeraniol
Systematic Name
6,7-epoxy-3,7-dimethylocta-2-en-1-ol
Synonyms
Not Available
CAS Number
Not Available
Average Mass
170.252
Monoisotopic Mass
170.13067982
Chemical Formula
C10H18O2
IUPAC Name
(2E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-en-1-ol
InChI Key
SWYACUITMIHYDS-SOFGYWHQNA-N
InChI Identifier
InChI=1/C10H18O2/c1-8(6-7-11)4-5-9-10(2,3)12-9/h6,9,11H,4-5,7H2,1-3H3/b8-6+
SMILES
C\C(CCC1OC1(C)C)=C/CO
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
Not Available
LogS (ALOGPS)
Not Available
LogP (ALOGPS)
Not Available
Hydrogen Acceptors
2
Hydrogen Donors
1
Rotatable Bond Count
4
Polar Surface Area
32.76
Refractivity
50.019600000000004
Polarizability
20.287369873418207
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.2170448613344123
pKa (strongest acidic)
16.33003003810148
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Metabolite

Family
Terpenoid metabolites
Class
Monoterpenoid metabolites
Sub-class
Not Available

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

No food source information available of its precursor(s)

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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