8-carboxygeraniol
Showing entry for 8-carboxygeraniol
Identification
- PhytoHub ID
- PHUB001817
- Name
- 8-carboxygeraniol
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 184.235
- Monoisotopic Mass
- 184.109944375
- Chemical Formula
- C10H16O3
- IUPAC Name
- (2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoic acid
- InChI Key
- SMFMBDDFGPDMMD-RFSWUZDDSA-N
- InChI Identifier
InChI=1S/C10H16O3/c1-8(6-7-11)4-3-5-9(2)10(12)13/h5-6,11H,3-4,7H2,1-2H3,(H,12,13)/b8-6+,9-5+
- SMILES
C\C(CC\C=C(/C)C(O)=O)=C/CO
- Structure
Structure for 8-carboxygeraniol
Calculated Properties
- Solubility (ALOGPS)
- 1.87e+00 g/l
- LogS (ALOGPS)
- -1.99
- LogP (ALOGPS)
- 1.74
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 5
- Polar Surface Area
- 57.53
- Refractivity
- 52.899300000000004
- Polarizability
- 20.734272136231542
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -2.217047406800316
- pKa (strongest acidic)
- 4.7422511264394025
- Number of Rings
- 0
- 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
- Terpenoids
- Class
- Monoterpenoids
- Sub-class
- Not Available
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Geraniol | Terpenoids | Monoterpenoids | Not Available | Show Food Phytochemical |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Prenol lipids
- Super-class
- Lipids and lipid-like molecules
- Sub-class
- Monoterpenoids
- Direct Parent Name
- Acyclic monoterpenoids
- Alternative Parent Names
- ["Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Hydroxy fatty acids", "Medium-chain fatty acids", "Medium-chain hydroxy acids and derivatives", "Methyl-branched fatty acids", "Monocarboxylic acids and derivatives", "Organic oxides", "Primary alcohols", "Unsaturated fatty acids"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Acyclic monoterpenoid", "Alcohol", "Aliphatic acyclic compound", "Branched fatty acid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Fatty acid", "Fatty acyl", "Hydrocarbon derivative", "Hydroxy fatty acid", "Medium-chain fatty acid", "Medium-chain hydroxy acid", "Methyl-branched fatty acid", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Primary alcohol", "Unsaturated fatty acid"]
Spectra from Online Resources
No spectra information available
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
| Food Phytochemical | Food Source | Food Source Group | |||
|---|---|---|---|---|---|
| Geraniol | Grape | Fruit, Berries | Publications | Show | |
| Geraniol | Grape wine | Beverages, Alcoholic | Publications | Show | |
| Geraniol | Lichee | Fruit, Tropical fruits | 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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Geraniol | 8-carboxygeraniol | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | C10H16O3 | 184.109944375 |
Inter-Individual Variations Metabolism
No data on inter-individual variations available