Hildebrand's acids
Showing entry for Hildebrand's acids
Identification
- PhytoHub ID
- PHUB001818
- Name
- Hildebrand's acids
- Systematic Name
- Not Available
- Synonyms
- 3,7-Dimethyl-2,6-octadien-1,8-dioic acid
- CAS Number
- Not Available
- Average Mass
- 198.218
- Monoisotopic Mass
- 198.089208931
- Chemical Formula
- C10H14O4
- IUPAC Name
- (2E,6E)-2,6-dimethylocta-2,6-dienedioic acid
- InChI Key
- IUBQEOXMIZDLSO-ZCOYIIAOSA-N
- InChI Identifier
InChI=1S/C10H14O4/c1-7(6-9(11)12)4-3-5-8(2)10(13)14/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,14)/b7-6+,8-5+
- SMILES
C\C(CC\C=C(/C)C(O)=O)=C/C(O)=O
- Structure
Structure for Hildebrand's acids
Calculated Properties
- Solubility (ALOGPS)
- 7.91e-01 g/l
- LogS (ALOGPS)
- -2.40
- LogP (ALOGPS)
- 1.59
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 5
- Polar Surface Area
- 74.6
- Refractivity
- 52.76670000000001
- Polarizability
- 20.594778734153778
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- 4.102835140684959
- Number of Rings
- 0
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- PeakForestCompound
- 000711
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 |
| Farnesol | Terpenoids | Sesquiterpenoids | 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", "Dicarboxylic acids and derivatives", "Hydrocarbon derivatives", "Medium-chain fatty acids", "Methyl-branched fatty acids", "Organic oxides", "Unsaturated fatty acids"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Acyclic monoterpenoid", "Aliphatic acyclic compound", "Branched fatty acid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Dicarboxylic acid or derivatives", "Fatty acid", "Fatty acyl", "Hydrocarbon derivative", "Medium-chain fatty acid", "Methyl-branched fatty acid", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "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 | |||
|---|---|---|---|---|---|
| Farnesol | Apple | Fruit, Pomes | Publications | Show | |
| 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 | Hildebrand's acids | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | C10H14O4 | 198.089208931 | ||||
| Farnesol | Hildebrand's acids | rat | urine | Not Available | Not Available | Not Available | Not Available | C10H14O4 | 198.089208931 | Publications |
Inter-Individual Variations Metabolism
No data on inter-individual variations available