Homovanillyl alcohol
precursor
Showing entry for Homovanillyl alcohol
Identification
- PhytoHub ID
- PHUB001440
- Name
- Homovanillyl alcohol
- Systematic Name
- Not Available
- Synonyms
- (4-Hydroxy-3-methoxyphenyl)ethanol
- CAS Number
- 2380-78-1
- Average Mass
- 168.192
- Monoisotopic Mass
- 168.078644246
- Chemical Formula
- C9H12O3
- IUPAC Name
- 4-(2-hydroxyethyl)-2-methoxyphenol
- InChI Key
- XHUBSJRBOQIZNI-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C9H12O3/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,10-11H,4-5H2,1H3
- SMILES
COC1=C(O)C=CC(CCO)=C1
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 1.16e+01 g/l
- LogS (ALOGPS)
- -1.16
- LogP (ALOGPS)
- 0.95
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 3
- Polar Surface Area
- 49.69
- Refractivity
- 46.073
- Polarizability
- 17.670892239073048
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.410389186578838
- pKa (strongest acidic)
- 10.185383789635116
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- PubChem
- 16928
- Chemistry Dashboard
- DTXSID40178494
- Phenol-Explorer
- 643
- FooDB (Compounds)
- FDB018391
- PeakForestCompound
- 000883
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
- Methoxyphenols
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "Alkyl aryl ethers", "Anisoles", "Hydrocarbon derivatives", "Methoxybenzenes", "Phenoxy compounds", "Primary alcohols", "Tyrosols"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "Alcohol", "Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Ether", "Hydrocarbon derivative", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "Organic oxygen compound", "Organooxygen compound", "Phenol ether", "Phenoxy compound", "Primary alcohol", "Tyrosol", "Tyrosol derivative"]
Spectra from Online Resources
No spectra information available
Food Sources
Name | Group | |||
---|---|---|---|---|
Olive oil | Fats and oils | Publications | Show | |
Olive, green | Fruit, Drupes | 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 | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Homovanillyl alcohol | Homovanillyl alcohol-4′-O-β-glucuronide | human | urine | host metabolism | Not Available | Not Available | 10-30% | C15H20O9 | 344.110732224 | Detailed Intervention Studies | Publications |
Inter-Individual Variations in Metabolism
Food Phytochemical | Metabolite | Effect | Value |
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