Identification

PhytoHub ID
PHUB001013
Name
Methane (3,8-dihydroxy-7-carboxylic acid)
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
202.25
Monoisotopic Mass
202.12050906
Chemical Formula
C10H18O4
IUPAC Name
3-hydroxy-4-(2-hydroxypropan-2-yl)cyclohexane-1-carboxylic acid
InChI Key
LMXFTMYMHGYJEI-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H18O4/c1-10(2,14)7-4-3-6(9(12)13)5-8(7)11/h6-8,11,14H,3-5H2,1-2H3,(H,12,13)
SMILES
CC(C)(O)C1CCC(CC1O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
4.55e+01 g/l
LogS (ALOGPS)
-0.65
LogP (ALOGPS)
0.37
Hydrogen Acceptors
4
Hydrogen Donors
3
Rotatable Bond Count
2
Polar Surface Area
77.76
Refractivity
50.87389999999999
Polarizability
21.54644048785333
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-2.8041821894323684
pKa (strongest acidic)
4.540973534949695
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

Taxonomy of its Food Phytochemical Precursor(s)

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

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

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
(-)-Menthol Methane (3,8-dihydroxy-7-carboxylic acid)raturineNot AvailableNot AvailableNot AvailableNot AvailableC10H18O4202.12050906 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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