4-O-Methylgallic acid 3-O-sulfate
Showing entry for 4-O-Methylgallic acid 3-O-sulfate
Identification
- PhytoHub ID
- PHUB001873
- Name
- 4-O-Methylgallic acid 3-O-sulfate
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 264.2
- Monoisotopic Mass
- 263.993988392
- Chemical Formula
- C8H8O8S
- IUPAC Name
- 3-hydroxy-4-methoxy-5-(sulfooxy)benzoic acid
- InChI Key
- LMJIEJLSDJBABY-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C8H8O8S/c1-15-7-5(9)2-4(8(10)11)3-6(7)16-17(12,13)14/h2-3,9H,1H3,(H,10,11)(H,12,13,14)
- SMILES
COC1=C(O)C=C(C=C1OS(O)(=O)=O)C(O)=O
- Structure
Structure for 4-O-Methylgallic acid 3-O-sulfate
Calculated Properties
- Solubility (ALOGPS)
- 4.01e+00 g/l
- LogS (ALOGPS)
- -1.82
- LogP (ALOGPS)
- -0.53
- Hydrogen Acceptors
- 7
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 4
- Polar Surface Area
- 130.36
- Refractivity
- 53.731
- Polarizability
- 21.901194326688046
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- -5.005232438265872
- pKa (strongest acidic)
- -2.6700075590236056
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Metabolite
- Family
- (Poly)phenol metabolites
- Class
- Phenolic acid metabolites
- Sub-class
- Benzoic and hippuric acids
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Benzene and substituted derivatives
- Super-class
- Benzenoids
- Sub-class
- Benzoic acids and derivatives
- Direct Parent Name
- Gallic acid and derivatives
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Alkyl aryl ethers", "Anisoles", "Benzoic acids", "Benzoyl derivatives", "Carboxylic acids", "Hydrocarbon derivatives", "Methoxybenzenes", "Methoxyphenols", "Monocarboxylic acids and derivatives", "Organic oxides", "P-methoxybenzoic acids and derivatives", "Phenoxy compounds", "Phenylsulfates", "Sulfuric acid monoesters"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Arylsulfate", "Benzoic acid", "Benzoyl", "Carboxylic acid", "Carboxylic acid derivative", "Ether", "Gallic acid or derivatives", "Hydrocarbon derivative", "Methoxybenzene", "Methoxyphenol", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organic sulfuric acid or derivatives", "Organooxygen compound", "P-methoxybenzoic acid or derivatives", "Phenol", "Phenol ether", "Phenoxy compound", "Phenylsulfate", "Sulfate-ester", "Sulfuric acid ester", "Sulfuric acid monoester"]
Spectra from Online Resources
No spectra information available
Spectra from Phytohub
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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
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available