5-hydroxyanthranilic acid
Showing entry for 5-hydroxyanthranilic acid
Identification
- PhytoHub ID
- PHUB001980
- Name
- 5-hydroxyanthranilic acid
- Systematic Name
- 5-hydroxy-2-aminobenzoic acid
- Synonyms
- 2-amino-5-hydroxybenzoic acid
- CAS Number
- 394-31-0
- Average Mass
- 153.137
- Monoisotopic Mass
- 153.042593089
- Chemical Formula
- C7H7NO3
- IUPAC Name
- 2-amino-5-hydroxybenzoic acid
- InChI Key
- HYNQTSZBTIOFKH-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C7H7NO3/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3,9H,8H2,(H,10,11)
- SMILES
NC1=C(C=C(O)C=C1)C(O)=O
- Structure
Structure for 5-hydroxyanthranilic acid
Calculated Properties
- Solubility (ALOGPS)
- 1.19e+01 g/l
- LogS (ALOGPS)
- -1.11
- LogP (ALOGPS)
- 0.70
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 1
- Polar Surface Area
- 83.55000000000001
- Refractivity
- 39.9955
- Polarizability
- 14.25522428935478
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- 5.342488460159981
- pKa (strongest acidic)
- 2.1939406256600127
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- 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
- Hydroxybenzoic acid derivatives
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "Amino acids", "Aminobenzoic acids", "Aniline and substituted anilines", "Benzoic acids", "Benzoyl derivatives", "Carboxylic acids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Organooxygen compounds", "Organopnictogen compounds", "Primary amines", "Vinylogous amides", "p-Aminophenols"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "Amine", "Amino acid", "Amino acid or derivatives", "Aminobenzoic acid", "Aminobenzoic acid or derivatives", "Aminophenol", "Aniline or substituted anilines", "Aromatic homomonocyclic compound", "Benzoic acid", "Benzoyl", "Carboxylic acid", "Carboxylic acid derivative", "Hydrocarbon derivative", "Hydroxybenzoic acid", "Monocarboxylic acid or derivatives", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "P-aminophenol", "Phenol", "Primary amine", "Vinylogous amide"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
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