8-hydroxy-3,7-dimethyl-2,6-octadienal
Showing entry for 8-hydroxy-3,7-dimethyl-2,6-octadienal
Identification
- PhytoHub ID
- PHUB001805
- Name
- 8-hydroxy-3,7-dimethyl-2,6-octadienal
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 168.236
- Monoisotopic Mass
- 168.115029755
- Chemical Formula
- C10H16O2
- IUPAC Name
- (2E,6E)-8-hydroxy-3,7-dimethylocta-2,6-dienal
- InChI Key
- WTWGQWLNUNSMGM-TXFIJWAUSA-N
- InChI Identifier
InChI=1S/C10H16O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-7,12H,3-4,8H2,1-2H3/b9-6+,10-5+
- SMILES
C\C(CO)=C/CC\C(C)=C\C=O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 1.48e+00 g/l
- LogS (ALOGPS)
- -2.06
- LogP (ALOGPS)
- 1.79
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 5
- Polar Surface Area
- 37.3
- Refractivity
- 51.8988
- Polarizability
- 19.73264329461933
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.0797068163273407
- pKa (strongest acidic)
- 16.644017338071922
- Number of Rings
- 0
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- Yes
- 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 | |
---|---|---|---|---|
Citral (E) | 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
- ["Enals", "Fatty alcohols", "Hydrocarbon derivatives", "Medium-chain aldehydes", "Organic oxides", "Primary alcohols"]
- External Descriptor Annotations
- ["enal", "monoterpenoid", "prenols"]
- Substituent Names
- ["Acyclic monoterpenoid", "Alcohol", "Aldehyde", "Aliphatic acyclic compound", "Alpha,beta-unsaturated aldehyde", "Carbonyl group", "Enal", "Fatty acyl", "Fatty alcohol", "Hydrocarbon derivative", "Medium-chain aldehyde", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Primary alcohol"]
Spectra from Online Resources
No spectra information available
Spectra from Phytohub
|
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
Food Phytochemical | Food Source | Food Source Group | |||
---|---|---|---|---|---|
Citral (E) | Ginseng | 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 | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Citral (E) | 8-hydroxy-3,7-dimethyl-2,6-octadienal | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | C10H16O2 | 168.115029755 |
Inter-Individual Variations in Metabolism
Food Phytochemical | Metabolite | Effect | Value |
---|