Syringaldehyde
precursor
Showing entry for Syringaldehyde
Identification
- PhytoHub ID
- PHUB000644
- Name
- Syringaldehyde
- Systematic Name
- Not Available
- Synonyms
- 3,5-Dimethoxy-4-hydroxybenzoic aldehyde
- CAS Number
- 134-96-3
- Average Mass
- 182.175
- Monoisotopic Mass
- 182.057908802
- Chemical Formula
- C9H10O4
- IUPAC Name
- 4-hydroxy-3,5-dimethoxybenzaldehyde
- InChI Key
- KCDXJAYRVLXPFO-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3
- SMILES
COC1=CC(C=O)=CC(OC)=C1O
- Structure
Structure for Syringaldehyde
Calculated Properties
- Solubility (ALOGPS)
- 3.68e+00 g/l
- LogS (ALOGPS)
- -1.69
- LogP (ALOGPS)
- 1.33
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 3
- Polar Surface Area
- 55.760000000000005
- Refractivity
- 47.54930000000001
- Polarizability
- 17.813456120513102
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -4.6076316073321335
- pKa (strongest acidic)
- 7.243570534496414
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 67380
- PubChem
- 8655
- Chemistry Dashboard
- DTXSID2059643
- KNApSAcK
- C00007558
- MetaboLights
- MTBLC67380
- Phenol-Explorer
- 722
- FooDB (Compounds)
- FDB000822
- PeakForestCompound
- 000501
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
- ["Alkyl aryl ethers", "Anisoles", "Benzoyl derivatives", "Dimethoxybenzenes", "Hydrocarbon derivatives", "Hydroxybenzaldehydes", "Organic oxides", "Phenoxy compounds"]
- External Descriptor Annotations
- ["dimethoxybenzene", "hydroxybenzaldehyde"]
- Substituent Names
- ["Aldehyde", "Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Aryl-aldehyde", "Benzaldehyde", "Benzoyl", "Dimethoxybenzene", "Ether", "Hydrocarbon derivative", "Hydroxybenzaldehyde", "M-dimethoxybenzene", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol ether", "Phenoxy compound"]
Spectra from Online Resources
| Record ID | Source | Description | View |
|---|---|---|---|
| PB000619 | MassBank | LC-ESI-QTOF Spectrum - 15 eV, unspecified | View Spectra |
| PB000620 | MassBank | LC-ESI-QTOF Spectrum - 25 eV, unspecified | View Spectra |
| PB000621 | MassBank | LC-ESI-QTOF Spectrum - 35 eV, unspecified | View Spectra |
| PB000622 | MassBank | LC-ESI-QTOF Spectrum - 45 eV, unspecified | View Spectra |
| PR100983 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified | View Spectra |
| PR101041 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified | View Spectra |
| PS075201 | ReSpect | N/A Spectrum - 10, [M+H]+ | View Spectra |
| PS075202 | ReSpect | N/A Spectrum - 20, [M+H]+ | View Spectra |
| PS075203 | ReSpect | N/A Spectrum - 30, [M+H]+ | View Spectra |
| PS075204 | ReSpect | N/A Spectrum - 40, [M+H]+ | View Spectra |
| PS108701 | ReSpect | N/A Spectrum - 10, [M+H]+ | View Spectra |
| PS108702 | ReSpect | N/A Spectrum - 20, [M+H]+ | View Spectra |
| PS108703 | ReSpect | N/A Spectrum - 30, [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