Sinapaldehyde
precursor
Showing entry for Sinapaldehyde
Identification
- PhytoHub ID
- PHUB000637
- Name
- Sinapaldehyde
- Systematic Name
- Not Available
- Synonyms
- (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)acrylaldehyde
- (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenal
- (E)-sinapaldehyde
- (E)-sinapoyl aldehyde
- Sinapoyl aldehyde
- sinapyl aldehyde
- CAS Number
- 4206-58-0
- Average Mass
- 208.213
- Monoisotopic Mass
- 208.073558866
- Chemical Formula
- C11H12O4
- IUPAC Name
- (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enal
- InChI Key
- CDICDSOGTRCHMG-ONEGZZNKSA-N
- InChI Identifier
InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3/b4-3+
- SMILES
COC1=CC(\C=C\C=O)=CC(OC)=C1O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 6.79e-01 g/l
- LogS (ALOGPS)
- -2.49
- LogP (ALOGPS)
- 2.22
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 4
- Polar Surface Area
- 55.760000000000005
- Refractivity
- 57.0418
- Polarizability
- 21.34132621241922
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.244769839011704
- pKa (strongest acidic)
- 8.935577431356307
- 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
- Methoxyphenols
- Alternative Parent Names
- ["Aldehydes", "Alkyl aryl ethers", "Anisoles", "Cinnamaldehydes", "Dimethoxybenzenes", "Enals", "Hydrocarbon derivatives", "Organic oxides", "Phenoxy compounds", "Styrenes"]
- External Descriptor Annotations
- ["Sinapate derivatives", "cinnamaldehydes", "dimethoxybenzene", "phenols"]
- Substituent Names
- ["Aldehyde", "Alkyl aryl ether", "Alpha,beta-unsaturated aldehyde", "Anisole", "Aromatic homomonocyclic compound", "Carbonyl group", "Cinnamaldehyde", "Dimethoxybenzene", "Enal", "Ether", "Hydrocarbon derivative", "M-dimethoxybenzene", "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 |
---|---|---|---|
OUF00460 | MassBank | GC-EI-TOF Spectrum - -, unspecified | View Spectra |
PS079101 | ReSpect | N/A Spectrum - 10, [M+H]+ | View Spectra |
PS079102 | ReSpect | N/A Spectrum - 20, [M+H]+ | View Spectra |
PS079103 | ReSpect | N/A Spectrum - 30, [M+H]+ | View Spectra |
PS079107 | ReSpect | N/A Spectrum - 10, [M-H]- | View Spectra |
PS079108 | ReSpect | N/A Spectrum - 20, [M-H]- | View Spectra |
Food Sources
Name | Group | |||
---|---|---|---|---|
Whisky | Beverages, Alcoholic | Publications | Show |
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