Ferulaldehyde
precursor
Showing entry for Ferulaldehyde
Identification
- PhytoHub ID
- PHUB000607
- Name
- Ferulaldehyde
- Systematic Name
- Not Available
- Synonyms
- 4-Hydroxy-3-methoxycinnamaldehyde
- Coniferilaldehyde
- CAS Number
- Not Available
- Average Mass
- 178.187
- Monoisotopic Mass
- 178.062994182
- Chemical Formula
- C10H10O3
- IUPAC Name
- (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
- InChI Key
- DKZBBWMURDFHNE-NSCUHMNNSA-N
- InChI Identifier
InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+
- SMILES
COC1=C(O)C=CC(\C=C\C=O)=C1
- Structure
Structure for Ferulaldehyde
Calculated Properties
- Solubility (ALOGPS)
- 1.47e+00 g/l
- LogS (ALOGPS)
- -2.08
- LogP (ALOGPS)
- 2.22
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 3
- Polar Surface Area
- 46.53
- Refractivity
- 50.57860000000001
- Polarizability
- 18.37987470120207
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.2891797272383405
- pKa (strongest acidic)
- 9.515601076850212
- 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
- Miscellaneous polyphenols
- Sub-class
- Not Available
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", "Aldehydes", "Alkyl aryl ethers", "Anisoles", "Cinnamaldehydes", "Enals", "Hydrocarbon derivatives", "Methoxybenzenes", "Organic oxides", "Phenoxy compounds", "Styrenes"]
- External Descriptor Annotations
- ["Coniferyl alcohol derivatives", "cinnamaldehydes", "monomethoxybenzene", "phenols", "phenylpropanoid"]
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "Aldehyde", "Alkyl aryl ether", "Alpha,beta-unsaturated aldehyde", "Anisole", "Aromatic homomonocyclic compound", "Carbonyl group", "Cinnamaldehyde", "Enal", "Ether", "Hydrocarbon derivative", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol ether", "Phenoxy compound", "Styrene"]
Spectra from Online Resources
| Record ID | Source | Description | View |
|---|---|---|---|
| OUF00143 | MassBank | GC-EI-TOF Spectrum - -, unspecified | View Spectra |
| OUF00144 | MassBank | GC-EI-TOF Spectrum - -, unspecified | View Spectra |
| PR100003 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified | View Spectra |
| PR100480 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified | View Spectra |
| PS000601 | ReSpect | N/A Spectrum - 10, [M+H]+ | View Spectra |
| PS000602 | ReSpect | N/A Spectrum - 20, [M+H]+ | View Spectra |
| PS000607 | ReSpect | N/A Spectrum - 10, [M-H]- | View Spectra |
| PS000608 | ReSpect | N/A Spectrum - 20, [M-H]- | View Spectra |
| PS000609 | ReSpect | N/A Spectrum - 30, [M-H]- | View Spectra |
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