metabolite

Showing entry for Menthol-3-sulfate

Identification

PhytoHub ID
PHUB003078
Name
Menthol-3-sulfate
Systematic Name
p-menthan-3-sulfate
Synonyms
Not Available
CAS Number
Not Available
Average Mass
236.33
Monoisotopic Mass
236.108230298
Chemical Formula
C10H20O4S
IUPAC Name
[5-methyl-2-(propan-2-yl)cyclohexyl]oxidanesulfonic acid
InChI Key
YGXQDFHBCKKFGL-UHFFFAOYNA-N
InChI Identifier
InChI=1/C10H20O4S/c1-7(2)9-5-4-8(3)6-10(9)14-15(11,12)13/h7-10H,4-6H2,1-3H3,(H,11,12,13)
SMILES
CC(C)C1CCC(C)CC1OS(O)(=O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
Not Available
LogS (ALOGPS)
Not Available
LogP (ALOGPS)
Not Available
Hydrogen Acceptors
3
Hydrogen Donors
1
Rotatable Bond Count
3
Polar Surface Area
63.599999999999994
Refractivity
57.437099999999994
Polarizability
24.9472521039132
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
Not Available
pKa (strongest acidic)
-1.2235109280330319
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
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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