Methane (3,8-dihydroxy-7-carboxylic acid)
Showing entry for Methane (3,8-dihydroxy-7-carboxylic acid)
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
Structure for Methane (3,8-dihydroxy-7-carboxylic acid)
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
External Links
No external links
Taxonomy as Metabolite
- Family
- Terpenoid metabolites
- Class
- Monoterpenoid metabolites
- Sub-class
- Not Available
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| (-)-Menthol | Terpenoids | Monoterpenoids | Not Available | Show Food Phytochemical |
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
| Food Phytochemical | Food Source | Food Source Group | |||
|---|---|---|---|---|---|
| (-)-Menthol | Mint | Herbs and Spices | Publications | Show | |
| (-)-Menthol | Peppermint | Herbs and Spices | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
| Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| (-)-Menthol | Methane (3,8-dihydroxy-7-carboxylic acid) | rat | urine | Not Available | Not Available | Not Available | Not Available | C10H18O4 | 202.12050906 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|