precursor

Showing entry for Protocatechuic aldehyde

Identification

PhytoHub ID
PHUB000631
Name
Protocatechuic aldehyde
Systematic Name
Not Available
Synonyms
  • 3,4-Dihydroxybenzoic aldehyde
CAS Number
Not Available
Average Mass
138.122
Monoisotopic Mass
138.031694053
Chemical Formula
C7H6O3
IUPAC Name
3,4-dihydroxybenzaldehyde
InChI Key
IBGBGRVKPALMCQ-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H
SMILES
OC1=CC=C(C=O)C=C1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.43e+01 g/l
LogS (ALOGPS)
-0.99
LogP (ALOGPS)
0.89
Hydrogen Acceptors
3
Hydrogen Donors
2
Rotatable Bond Count
1
Polar Surface Area
57.53
Refractivity
36.6038
Polarizability
12.865164462048813
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-6.3251866246434325
pKa (strongest acidic)
7.459808177531965
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
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
Organooxygen compounds
Super-class
Organic oxygen compounds
Sub-class
Carbonyl compounds
Direct Parent Name
Hydroxybenzaldehydes
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Benzoyl derivatives", "Catechols", "Hydrocarbon derivatives", "Organic oxides"]
External Descriptor Annotations
["an aryl aldehyde", "dihydroxybenzaldehyde"]
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Benzenoid", "Benzoyl", "Catechol", "Hydrocarbon derivative", "Hydroxybenzaldehyde", "Monocyclic benzene moiety", "Organic oxide", "Phenol"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-052r-2900000000-fd0d28650a72226166e62017-07-27View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-00yi-8690000000-16ccc54dcf22361cffb12017-10-06View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-TOF 10V, Negativesplash10-0002-0040900010-522c055741661bbc5ba82017-08-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-TOF 20V, Negativesplash10-0002-0040900010-522c055741661bbc5ba82017-08-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-TOF , Negativesplash10-0002-0040900010-522c055741661bbc5ba82017-08-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-TOF 10V, Negativesplash10-002r-0905000000-7987816fb8648b0eea182017-08-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-TOF 10V, Negativesplash10-000i-0900000000-aa91c9c469ec394504352017-09-12View Spectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-TOF 20V, Negativesplash10-000i-0900000000-25b5b2bc87af9df04e912017-09-12View Spectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-TOF , Negativesplash10-000i-0900000000-03d9e2dbe57c9bcfb9ab2017-09-12View Spectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-TOF 10V, Negativesplash10-002r-0905000000-7987816fb8648b0eea182017-09-12View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-TOF , negativesplash10-000i-0900000000-aa91c9c469ec394504352017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-TOF , negativesplash10-000i-0900000000-25b5b2bc87af9df04e912017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-aa91c9c469ec394504352021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-000i-0900000000-25b5b2bc87af9df04e912021-09-20View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-db13978cfcbc33c6da322015-05-26View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-1900000000-ed3a0258f14e4361b25c2015-05-26View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pb9-9200000000-cdb54c915314193962132015-05-26View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-db13978cfcbc33c6da322015-05-27View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-1900000000-ed3a0258f14e4361b25c2015-05-27View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pb9-9200000000-cdb54c915314193962132015-05-27View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-882b8375384be94a34912015-05-27View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-1900000000-25b2a170eaf9dd74c4a02015-05-27View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kw4-9300000000-e349b638bc98dcdf0ade2015-05-27View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-882b8375384be94a34912015-05-27View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-1900000000-25b2a170eaf9dd74c4a02015-05-27View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kw4-9300000000-e349b638bc98dcdf0ade2015-05-27View 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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