Pyrogallol
precursor
Showing entry for Pyrogallol
Identification
- PhytoHub ID
- PHUB000632
- Name
- Pyrogallol
- Systematic Name
- 1,2,3-Trihydroxybenzene
- Synonyms
- 1,2,3-Benzenetriol
- 1,2,3-benzoltriol
- 1,2,3-trihydroxyphenol
- Pyrogallic acid
- CAS Number
- 87-66-1
- Average Mass
- 126.111
- Monoisotopic Mass
- 126.031694053
- Chemical Formula
- C6H6O3
- IUPAC Name
- benzene-1,2,3-triol
- InChI Key
- WQGWDDDVZFFDIG-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H
- SMILES
OC1=CC=CC(O)=C1O
- Structure
Structure for Pyrogallol
Calculated Properties
- Solubility (ALOGPS)
- 5.18e+01 g/l
- LogS (ALOGPS)
- -0.39
- LogP (ALOGPS)
- 0.34
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 0
- Polar Surface Area
- 60.69
- Refractivity
- 32.0007
- Polarizability
- 11.574917127269254
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -5.994542281888425
- pKa (strongest acidic)
- 8.937265402300763
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- PubChem
- 1057
- ChEBI
- 16164
- Chemistry Dashboard
- DTXSID6025983
- KNApSAcK
- C00002670
- MetaboLights
- MTBLC16164
- Phenol-Explorer
- 655
- FooDB (Compounds)
- FDB008735
- PeakForestCompound
- 000493
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 Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Black tea Flavan-3-ols | Polyphenols | Flavonoids | Flavan-3-ols | Show Food Phytochemical |
| Green tea Flavan-3-ols | Polyphenols | Flavonoids | Flavan-3-ols | Show Food Phytochemical |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Phenols
- Super-class
- Benzenoids
- Sub-class
- Benzenetriols and derivatives
- Direct Parent Name
- 5-unsubstituted pyrrogallols
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Benzene and substituted derivatives", "Hydrocarbon derivatives", "Polyols"]
- External Descriptor Annotations
- ["Gallotannins", "a small molecule", "benzenetriol"]
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "5-unsubstituted pyrrogallol", "Aromatic homomonocyclic compound", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Organic oxygen compound", "Organooxygen compound", "Polyol"]
Spectra from Online Resources
| Record ID | Source | Description | View |
|---|---|---|---|
| GLS00139 | MassBank | EI-B Spectrum - -, unspecified | View Spectra |
| OUF00437 | MassBank | GC-EI-TOF Spectrum - -, unspecified | View Spectra |
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
No food source information available of its precursor(s)
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
| Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Pyrogallol | Pyrogallol-2-O-sulfate | human | plasma | host metabolism | Not Available | Not Available | Not Available | C6H6O6S | 205.988509087 | Publications | |||
| Black tea Flavan-3-ols | Pyrogallol | human | urine | gut microbiota metabolite | Not Available | Not Available | 5-10% | C6H6O3 | 126.031694053 | Detailed Intervention Studies | Publications | ||
| Green tea Flavan-3-ols | Pyrogallol | human | urine | gut microbiota metabolite | Not Available | Not Available | 10-30% | C6H6O3 | 126.031694053 | Detailed Intervention Studies | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|