4-hydroxy-9-cineolic acid
Showing entry for 4-hydroxy-9-cineolic acid
Identification
- PhytoHub ID
- PHUB003055
- Name
- 4-hydroxy-9-cineolic acid
- Systematic Name
- 4-hydroxy-1,8-epoxy-p-menthan-9-oic acid
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 200.234
- Monoisotopic Mass
- 200.104858995
- Chemical Formula
- C10H16O4
- IUPAC Name
- 4-hydroxy-1,3-dimethyl-2-oxabicyclo[2.2.2]octane-3-carboxylic acid
- InChI Key
- SCWGEGMEVAQKPN-UHFFFAOYNA-N
- InChI Identifier
InChI=1/C10H16O4/c1-8-3-5-10(13,6-4-8)9(2,14-8)7(11)12/h13H,3-6H2,1-2H3,(H,11,12)
- SMILES
CC12CCC(O)(CC1)C(C)(O2)C(O)=O
- Structure
Structure for 4-hydroxy-9-cineolic acid
Calculated Properties
- Solubility (ALOGPS)
- Not Available
- LogS (ALOGPS)
- Not Available
- LogP (ALOGPS)
- Not Available
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 1
- Polar Surface Area
- 66.76
- Refractivity
- 48.79820000000001
- Polarizability
- 20.288371506400964
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.49491193642153
- pKa (strongest acidic)
- 3.877853133002891
- Number of Rings
- 2
- 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
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)
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