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
Similar Structures

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 IDSourceDescriptionView
OUF00460MassBankGC-EI-TOF Spectrum - -, unspecifiedView Spectra
PS079101ReSpectN/A Spectrum - 10, [M+H]+View Spectra
PS079102ReSpectN/A Spectrum - 20, [M+H]+View Spectra
PS079103ReSpectN/A Spectrum - 30, [M+H]+View Spectra
PS079107ReSpectN/A Spectrum - 10, [M-H]-View Spectra
PS079108ReSpectN/A Spectrum - 20, [M-H]-View Spectra

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrum - GC-MS (1 MEOX; 1 TMS)splash10-006t-2960000000-b4576a258cd5a5cea23d2014-06-16View Spectrum
GC-MSGC-MS Spectrum - GC-MS (1 MEOX; 1 TMS)splash10-006t-1961000000-deeb715597e211683e4b2014-06-16View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-05r0-1920000000-13ed408a328d582b73fe2017-07-27View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0490000000-23b588b89be53c4edcdf2016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-2950000000-193c1b8d29eea545ebba2016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-07fu-3900000000-f390ac8bb92b8e87d3512016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-c3c4a3dbbc311470ad202016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-1890000000-2a1ae4fc54b7f61f45f92016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06rf-3900000000-2504a877b635741aa0132016-08-03View Spectrum

Food Sources

NameGroup
WhiskyBeverages, Alcoholic PublicationsShow

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

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