metabolite

Showing entry for 7,9-Dihydroxymenthol-3-sulfate

Identification

PhytoHub ID
PHUB003086
Name
7,9-Dihydroxymenthol-3-sulfate
Systematic Name
p-menthane-7,9-diol-3-sulfate
Synonyms
Not Available
CAS Number
Not Available
Average Mass
268.32
Monoisotopic Mass
268.098059538
Chemical Formula
C10H20O6S
IUPAC Name
[5-(hydroxymethyl)-2-(1-hydroxypropan-2-yl)cyclohexyl]oxidanesulfonic acid
InChI Key
YSDJGIHVUMVMEU-UHFFFAOYNA-N
InChI Identifier
InChI=1/C10H20O6S/c1-7(5-11)9-3-2-8(6-12)4-10(9)16-17(13,14)15/h7-12H,2-6H2,1H3,(H,13,14,15)
SMILES
CC(CO)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
5
Hydrogen Donors
3
Rotatable Bond Count
5
Polar Surface Area
104.06
Refractivity
61.140499999999996
Polarizability
26.845514821850742
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-2.594523163371943
pKa (strongest acidic)
-1.4309210717979013
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
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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