Identification

PhytoHub ID
PHUB001016
Name
Menthol glucuronide
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
332.393
Monoisotopic Mass
332.183503242
Chemical Formula
C16H28O7
IUPAC Name
3,4,5-trihydroxy-6-{[(2R)-2-isopropyl-5-methylcyclohexyl]oxy}oxane-2-carboxylic acid
InChI Key
CLJGMBYGTHRUNF-PJOPELHJSA-N
InChI Identifier
InChI=1S/C16H28O7/c1-7(2)9-5-4-8(3)6-10(9)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h7-14,16-19H,4-6H2,1-3H3,(H,20,21)/t8?,9-,10?,11?,12?,13?,14?,16?/m1/s1
SMILES
CC(C)[[email protected]]1CCC(C)CC1OC1OC(C(O)C(O)C1O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
1.12e+01 g/l
LogS (ALOGPS)
-1.47
LogP (ALOGPS)
1.00
Hydrogen Acceptors
7
Hydrogen Donors
4
Rotatable Bond Count
4
Polar Surface Area
116.45
Refractivity
79.726
Polarizability
35.013705478486735
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.6864993624289633
pKa (strongest acidic)
3.91105942596735
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Precursor Taxonomy

PrecursorFamilyClassSub-class
MentholTerpenoidsMonoterpenoidsNot AvailableShow Precursor

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Prenol lipids
Super-class
Lipids and lipid-like molecules
Sub-class
Terpene glycosides
Direct Parent Name
Terpene glycosides
Alternative Parent Names
["Acetals", "Beta hydroxy acids and derivatives", "Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Menthane monoterpenoids", "Monocarboxylic acids and derivatives", "Monocyclic monoterpenoids", "Monosaccharides", "O-glucuronides", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Polyols", "Pyrans", "Secondary alcohols"]
External Descriptor Annotations
Not Available
Substituent Names
["1-o-glucuronide", "Acetal", "Alcohol", "Aliphatic heteromonocyclic compound", "Beta-hydroxy acid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Glucuronic acid or derivatives", "Glycosyl compound", "Hydrocarbon derivative", "Hydroxy acid", "Monocarboxylic acid or derivatives", "Monocyclic monoterpenoid", "Monosaccharide", "Monoterpenoid", "O-glucuronide", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "P-menthane monoterpenoid", "Polyol", "Pyran", "Secondary alcohol", "Terpene glycoside"]

Spectra

No spectra information available

Food Sources

PrecursorFood SourceFood Source Group
MentholPeppermintHerbs and Spices PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginFormulaMonoisotopic mass
Menthol Menthol glucuronidehuman ratplasma (major), urine (major)Not AvailableC16H28O7332.183503242 Publications
Back