precursor

Showing entry for p-Methoxycinnamaldehyde

Identification

PhytoHub ID
PHUB001704
Name
p-Methoxycinnamaldehyde
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
162.188
Monoisotopic Mass
162.068079562
Chemical Formula
C10H10O2
IUPAC Name
(2E)-3-(4-methoxyphenyl)prop-2-enal
InChI Key
AXCXHFKZHDEKTP-NSCUHMNNSA-N
InChI Identifier
InChI=1S/C10H10O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h2-8H,1H3/b3-2+
SMILES
COC1=CC=C(\C=C\C=O)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.78e-01 g/l
LogS (ALOGPS)
-2.77
LogP (ALOGPS)
2.06
Hydrogen Acceptors
2
Hydrogen Donors
0
Rotatable Bond Count
3
Polar Surface Area
26.3
Refractivity
48.597699999999996
Polarizability
17.550440394104047
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.214982657476348
pKa (strongest acidic)
Not Available
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Miscellaneous polyphenols
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Cinnamaldehydes
Super-class
Phenylpropanoids and polyketides
Sub-class
Not Available
Direct Parent Name
Cinnamaldehydes
Alternative Parent Names
["Aldehydes", "Alkyl aryl ethers", "Anisoles", "Enals", "Hydrocarbon derivatives", "Methoxybenzenes", "Organic oxides", "Phenoxy compounds", "Styrenes"]
External Descriptor Annotations
["cinnamaldehydes"]
Substituent Names
["Aldehyde", "Alkyl aryl ether", "Alpha,beta-unsaturated aldehyde", "Anisole", "Aromatic homomonocyclic compound", "Benzenoid", "Carbonyl group", "Cinnamaldehyde", "Enal", "Ether", "Hydrocarbon derivative", "Methoxybenzene", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol ether", "Phenoxy compound", "Styrene"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-cb9f289edd85f0b217f82016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-1900000000-03ed6a2560274a83ef9f2016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kai-6900000000-fbb7329572f355c4e9c22016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-1d977d90eaae07efb2e12016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0900000000-d21cc57534719dff36a82016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-2900000000-832be9ce36fc5d88e52f2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03k9-0900000000-78e9accbb5efe4eae0692021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01vk-2900000000-91d147a66a74028f4fc02021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9400000000-41977852e0343c9028012021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-b7d6ddd793a969175f512021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0gc0-1900000000-106205308fd790cd26722021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-1900000000-81dae6b2bfa2fc3b33042021-09-22View Spectrum

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

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