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

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

Back