4-Hydroxyhippuric acid
Showing entry for 4-Hydroxyhippuric acid
Identification
- PhytoHub ID
- PHUB001334
- Name
- 4-Hydroxyhippuric acid
- Systematic Name
- 4’-hydroxhippuric acid
- Synonyms
- 2-(4-hydroxybenzamido)acetic acid
- 4-Hydroxyhippurate
- 4'-Hydroxyhippuric acid
- N-(4-hydroxybenzoyl)glycine
- CAS Number
- 2482-25-9
- Average Mass
- 195.174
- Monoisotopic Mass
- 195.053157774
- Chemical Formula
- C9H9NO4
- IUPAC Name
- 2-[(4-hydroxyphenyl)formamido]acetic acid
- InChI Key
- ZMHLUFWWWPBTIU-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C9H9NO4/c11-7-3-1-6(2-4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
- SMILES
OC(=O)CNC(=O)C1=CC=C(O)C=C1
- Structure
Structure for 4-Hydroxyhippuric acid
Calculated Properties
- Solubility (ALOGPS)
- 2.63e+00 g/l
- LogS (ALOGPS)
- -1.87
- LogP (ALOGPS)
- 0.44
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 3
- Polar Surface Area
- 86.63
- Refractivity
- 48.0986
- Polarizability
- 18.567962753026087
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -1.1703331113622057
- pKa (strongest acidic)
- 3.238573183597331
- 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
Taxonomy of its Precursor(s)
| Precursor | Family | Class | Sub-class | |
|---|---|---|---|---|
| Orange flavanones | Polyphenols | Flavonoids | Flavanones | Show Precursor |
| Hesperetin | Polyphenols | Flavonoids | Flavanones | Show Precursor |
| Rutin | Polyphenols | Flavonoids | Flavonols | Show Precursor |
| Quercetin | Polyphenols | Flavonoids | Flavonols | Show Precursor |
| Caffeic acid | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Precursor |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Benzene and substituted derivatives
- Super-class
- Benzenoids
- Sub-class
- Benzoic acids and derivatives
- Direct Parent Name
- Hippuric acids
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "Benzoyl derivatives", "Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "N-acyl-alpha amino acids", "Organic oxides", "Organonitrogen compounds", "Organopnictogen compounds", "Secondary carboxylic acid amides"]
- External Descriptor Annotations
- ["N-acylglycine"]
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "Alpha-amino acid or derivatives", "Aromatic homomonocyclic compound", "Benzoyl", "Carbonyl group", "Carboxamide group", "Carboxylic acid", "Carboxylic acid derivative", "Hippuric acid", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "N-acyl-alpha amino acid or derivatives", "N-acyl-alpha-amino acid", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Phenol", "Secondary carboxylic acid amide"]
Spectra from Online Resources
No spectra information available
Food Sources
No food source information available
Food Sources of its Precursor(s)
Metabolism
| Precursor | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Orange flavanones | 4-Hydroxyhippuric acid | human | plasma, urine | gut microbiota metabolite | 3h-5h | 50-200 nmol/L | 1-5% | C9H9NO4 | 195.053157774 | Detailed Intervention Studies | Publications | ||
| Hesperetin | 4-Hydroxyhippuric acid | human | plasma, urine | host metabolism | Not Available | Not Available | Not Available | C9H9NO4 | 195.053157774 | Publications | |||
| Rutin | 4-Hydroxyhippuric acid | human | urine | gut microbiota metabolite | Not Available | Not Available | Not Available | C9H9NO4 | 195.053157774 | Publications | |||
| Quercetin | 4-Hydroxyhippuric acid | human | urine | gut microbiota metabolite | Not Available | Not Available | Not Available | C9H9NO4 | 195.053157774 | Publications | |||
| Caffeic acid | 4-Hydroxyhippuric acid | human | Not Available | host metabolism | Not Available | Not Available | Not Available | C9H9NO4 | 195.053157774 | Publications |
Inter-Individual Variations Metabolism
No data on inter-individual variations available