Shogaol ([6]-)
precursor
Showing entry for Shogaol ([6]-)
Identification
- PhytoHub ID
- PHUB000636
- Name
- Shogaol ([6]-)
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 276.376
- Monoisotopic Mass
- 276.172544633
- Chemical Formula
- C17H24O3
- IUPAC Name
- (4Z)-1-(4-hydroxy-3-methoxyphenyl)dec-4-en-3-one
- InChI Key
- OQWKEEOHDMUXEO-FPLPWBNLSA-N
- InChI Identifier
InChI=1S/C17H24O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h7-8,10,12-13,19H,3-6,9,11H2,1-2H3/b8-7-
- SMILES
[H]\C(CCCCC)=C(/[H])C(=O)CCC1=CC(OC)=C(O)C=C1
- Structure
Structure for Shogaol ([6]-)
Calculated Properties
- Solubility (ALOGPS)
- 8.88e-03 g/l
- LogS (ALOGPS)
- -4.49
- LogP (ALOGPS)
- 4.95
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 9
- Polar Surface Area
- 46.53
- Refractivity
- 82.68699999999998
- Polarizability
- 31.16968151840757
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.4545534329251115
- pKa (strongest acidic)
- 9.945866637773328
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Phenolic acids
- Sub-class
- Miscellaneous phenolic acids
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Phenols
- Super-class
- Benzenoids
- Sub-class
- Methoxyphenols
- Direct Parent Name
- Shogaols
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "Acryloyl compounds", "Alkyl aryl ethers", "Anisoles", "Enones", "Hydrocarbon derivatives", "Ketones", "Methoxybenzenes", "Organic oxides", "Phenoxy compounds"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "Acryloyl-group", "Alkyl aryl ether", "Alpha,beta-unsaturated ketone", "Anisole", "Aromatic homomonocyclic compound", "Carbonyl group", "Enone", "Ether", "Hydrocarbon derivative", "Ketone", "Methoxybenzene", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol ether", "Phenoxy compound", "Shogaol"]
Spectra from Online Resources
| Record ID | Source | Description | View |
|---|---|---|---|
| JP007241 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
Spectra from Phytohub
|
Food Sources
No food source information available
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