Phloroglucinaldehyde
Showing entry for Phloroglucinaldehyde
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
Structure for Phloroglucinaldehyde
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
External Links
- PubChem
- 68099
- Chemistry Dashboard
- DTXSID90197594
- PeakForestCompound
- 000799
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 Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Cyanidin 3-O-glucoside | Polyphenols | Flavonoids | Anthocyanins | Show 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 Phytohub
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
Role as Biomarker of intake
No roles as Biomarker of intake found