Identification

PhytoHub ID
PHUB001286
Name
Phloroglucinaldehyde
Systematic Name
2,4,6-trihydroxybenzaldehyde
Synonyms
  • 2,4,6-Trihydroxybenzaldehyde
CAS Number
487-70-7
Average Mass
154.121
Monoisotopic Mass
154.026608673
Chemical Formula
C7H6O4
IUPAC Name
2,4,6-trihydroxybenzaldehyde
InChI Key
BTQAJGSMXCDDAJ-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C7H6O4/c8-3-5-6(10)1-4(9)2-7(5)11/h1-3,9-11H
SMILES
OC1=CC(O)=C(C=O)C(O)=C1
Structure

Calculated Properties

Solubility (ALOGPS)
8.00e+00 g/l
LogS (ALOGPS)
-1.29
LogP (ALOGPS)
0.70
Hydrogen Acceptors
4
Hydrogen Donors
3
Rotatable Bond Count
1
Polar Surface Area
77.76
Refractivity
38.5847
Polarizability
13.719412597583794
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-5.397152537401682
pKa (strongest acidic)
7.480858379003446
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

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

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
Cyanidin 3-O-glucosidePolyphenolsFlavonoidsAnthocyaninsShow Food Phytochemical

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Phenols
Super-class
Benzenoids
Sub-class
Benzenetriols and derivatives
Direct Parent Name
Acylphloroglucinols and derivatives
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Benzoyl derivatives", "Hydrocarbon derivatives", "Hydroxybenzaldehydes", "Organic oxides", "Polyols", "Vinylogous acids"]
External Descriptor Annotations
Not Available
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Acylphloroglucinol derivative", "Aldehyde", "Aromatic homomonocyclic compound", "Aryl-aldehyde", "Benzaldehyde", "Benzoyl", "Hydrocarbon derivative", "Hydroxybenzaldehyde", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Polyol", "Vinylogous acid"]

Spectra from Online Resources

No spectra information available

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Cyanidin 3-O-glucoside Phloroglucinaldehydehumanfeces, serum, urineNot AvailableNot AvailableNot AvailableNot AvailableC7H6O4154.026608673 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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