Identification

PhytoHub ID
PHUB000542
Name
p-Hydroxybenzaldehyde
Systematic Name
4-Hydroxybenzaldehyde
Synonyms
  • 4-Formylphenol
CAS Number
123-08-0
Average Mass
122.123
Monoisotopic Mass
122.036779433
Chemical Formula
C7H6O2
IUPAC Name
4-hydroxybenzaldehyde
InChI Key
RGHHSNMVTDWUBI-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H
SMILES
OC1=CC=C(C=O)C=C1
Structure

Calculated Properties

Solubility (ALOGPS)
9.51e+00 g/l
LogS (ALOGPS)
-1.11
LogP (ALOGPS)
1.27
Hydrogen Acceptors
2
Hydrogen Donors
1
Rotatable Bond Count
1
Polar Surface Area
37.3
Refractivity
34.6229
Polarizability
11.975088213270883
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-7.095242156206047
pKa (strongest acidic)
7.320724001562799
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Phenolic acids
Sub-class
Hydroxybenzoic acids

Taxonomy as Metabolite

Metabolite Family
(Poly)phenol metabolites
Metabolite Class
Phenolic acid metabolites
Metabolite Sub-class
Benzoic and hippuric acids

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
Cyanidin 3-O-glucosidePolyphenolsFlavonoidsAnthocyaninsShow Food Phytochemical
Coffee Chlorogenic acidsPolyphenolsPhenolic acidsHydroxycinnamic acidsShow Food Phytochemical

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", "Benzoyl derivatives", "Hydrocarbon derivatives", "Organic oxides"]
External Descriptor Annotations
["a small molecule", "hydroxybenzaldehyde"]
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Benzenoid", "Benzoyl", "Hydrocarbon derivative", "Hydroxybenzaldehyde", "Monocyclic benzene moiety", "Organic oxide", "Phenol"]

Spectra from Online Resources

Record IDSourceDescriptionView
GLS00054MassBankEI-B Spectrum - -, unspecifiedView Spectra
JP002063MassBankEI-B Spectrum - -, [M]+*View Spectra
JP008441MassBankEI-B Spectrum - -, [M]+*View Spectra
JP009557MassBankEI-B Spectrum - -, [M]+*View Spectra
ML001651MassBankLC-ESI-ITFT Spectrum - 50 % (nominal), unspecifiedView Spectra
OUF00424MassBankGC-EI-TOF Spectrum - -, unspecifiedView Spectra

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Cyanidin 3-O-glucoside p-Hydroxybenzaldehydehumanfeces, urineNot AvailableNot AvailableNot AvailableNot AvailableC7H6O2122.036779433 Publications
Coffee Chlorogenic acids p-Hydroxybenzaldehydehumanplasmahost-gut microbiota co-metabolite5h-8h50-200 nmol/LNot AvailableC7H6O2122.036779433 Detailed Intervention Studies Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
Coffee Chlorogenic acids p-HydroxybenzaldehydeMicrobiotaEffect, clusters Publications
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