metabolite

Showing entry for Menthane (3,8-oxy-p-, 7-carboxylic acid)

Identification

PhytoHub ID
PHUB001017
Name
Menthane (3,8-oxy-p-, 7-carboxylic acid)
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
184.235
Monoisotopic Mass
184.109944375
Chemical Formula
C10H16O3
IUPAC Name
8,8-dimethyl-7-oxabicyclo[4.2.0]octane-4-carboxylic acid
InChI Key
RIIGXCBSCSKGKB-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H16O3/c1-10(2)7-4-3-6(9(11)12)5-8(7)13-10/h6-8H,3-5H2,1-2H3,(H,11,12)
SMILES
CC1(C)OC2CC(CCC12)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
4.64e+00 g/l
LogS (ALOGPS)
-1.60
LogP (ALOGPS)
1.81
Hydrogen Acceptors
3
Hydrogen Donors
1
Rotatable Bond Count
1
Polar Surface Area
46.53
Refractivity
47.3638
Polarizability
20.31361804468659
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-4.189646733687148
pKa (strongest acidic)
4.565439804085872
Number of Rings
2
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

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
(-)-MentholTerpenoidsMonoterpenoidsNot AvailableShow Food Phytochemical

Spectra from Online Resources

No spectra information available

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
(-)-MentholMintHerbs and Spices PublicationsShow
(-)-MentholPeppermintHerbs and Spices PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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