metabolite

Showing entry for 7-Hydroxymenthol-3-sulfate

Identification

PhytoHub ID
PHUB003084
Name
7-Hydroxymenthol-3-sulfate
Systematic Name
p-menthan-7-ol-3-sulfate
Synonyms
Not Available
CAS Number
Not Available
Average Mass
252.33
Monoisotopic Mass
252.103144918
Chemical Formula
C10H20O5S
IUPAC Name
[5-(hydroxymethyl)-2-(propan-2-yl)cyclohexyl]oxidanesulfonic acid
InChI Key
JEGVLVOZAOPYEO-UHFFFAOYNA-N
InChI Identifier
InChI=1/C10H20O5S/c1-7(2)9-4-3-8(6-11)5-10(9)15-16(12,13)14/h7-11H,3-6H2,1-2H3,(H,12,13,14)
SMILES
CC(C)C1CCC(CO)CC1OS(O)(=O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
Not Available
LogS (ALOGPS)
Not Available
LogP (ALOGPS)
Not Available
Hydrogen Acceptors
4
Hydrogen Donors
2
Rotatable Bond Count
4
Polar Surface Area
83.83
Refractivity
59.288799999999995
Polarizability
25.92464046688824
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-2.5945231514515914
pKa (strongest acidic)
-1.3346827886133648
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

Back