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
Similar Structures

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

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 IDSourceDescriptionView
PB000619MassBankLC-ESI-QTOF Spectrum - 15 eV, unspecifiedView Spectra
PB000620MassBankLC-ESI-QTOF Spectrum - 25 eV, unspecifiedView Spectra
PB000621MassBankLC-ESI-QTOF Spectrum - 35 eV, unspecifiedView Spectra
PB000622MassBankLC-ESI-QTOF Spectrum - 45 eV, unspecifiedView Spectra
PR100983MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR101041MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PS075201ReSpectN/A Spectrum - 10, [M+H]+View Spectra
PS075202ReSpectN/A Spectrum - 20, [M+H]+View Spectra
PS075203ReSpectN/A Spectrum - 30, [M+H]+View Spectra
PS075204ReSpectN/A Spectrum - 40, [M+H]+View Spectra
PS108701ReSpectN/A Spectrum - 10, [M+H]+View Spectra
PS108702ReSpectN/A Spectrum - 20, [M+H]+View Spectra
PS108703ReSpectN/A Spectrum - 30, [M+H]+View Spectra

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ue9-0900000000-ef96b9e519092161a3cb2016-09-22View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-004i-9100000000-5b6ba3c42dcd3af29af02021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 25V, Positivesplash10-002b-9500000000-59dc9fbf56278b4fa3d72021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 45V, Positivesplash10-00or-9000000000-7fdf6c97fc44ba9287572021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 15V, Positivesplash10-05gi-0900000000-44ca2aac27277cc862f52021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 25V, Positivesplash10-002b-9500000000-648b4cea88c99f6001802021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 15V, Positivesplash10-05gi-0900000000-ec8dfff58a288a3a22022021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-004i-9100000000-54826f5ed4bf4c6506782021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 45V, Positivesplash10-00or-9000000000-03822b23e64682ed88792021-09-20View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-888409d99d78544d7bda2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0900000000-9a08dd0b4c0aa032b8212016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0hhi-3900000000-9de8232d167c5c3dc77e2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-9ff54d007d617002d7302016-08-04View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-5756b0978ed9c9206dfc2016-08-04View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0671-5900000000-61166ea22e1f8c56bc122016-08-04View 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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