3-Hydroxyhippuric acid
Showing entry for 3-Hydroxyhippuric acid
Identification
- PhytoHub ID
- PHUB001161
- Name
- 3-Hydroxyhippuric acid
- Systematic Name
- 3’-Hydroxyhippuric acid
- Synonyms
- 2-(3-hydroxybenzamido)acetic acid
- 3'-Hydroxyhippuric acid
- N-(3-hydroxybenzoyl)glycine
- CAS Number
- 1637-75-8
- Average Mass
- 195.174
- Monoisotopic Mass
- 195.053157774
- Chemical Formula
- C9H9NO4
- IUPAC Name
- 2-[(3-hydroxyphenyl)formamido]acetic acid
- InChI Key
- XDOFWFNMYJRHEW-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C9H9NO4/c11-7-3-1-2-6(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=CC(O)=C1
- Structure
Structure for 3-Hydroxyhippuric acid
Calculated Properties
- Solubility (ALOGPS)
- 2.91e+00 g/l
- LogS (ALOGPS)
- -1.83
- LogP (ALOGPS)
- 0.52
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 3
- Polar Surface Area
- 86.63000000000001
- Refractivity
- 48.0986
- Polarizability
- 18.46601877459554
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -1.4147203141199358
- pKa (strongest acidic)
- 3.2466748656262534
- 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 Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Caffeic acid | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Food Phytochemical |
| 5-O-Caffeoylquinic acid | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Food Phytochemical |
| Coumaric acid (m-) | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Food Phytochemical |
| (-)-Epicatechin | Polyphenols | Flavonoids | Flavan-3-ols | Show Food Phytochemical |
| Orange flavanones | Polyphenols | Flavonoids | Flavanones | Show Food Phytochemical |
| Rutin | Polyphenols | Flavonoids | Flavonols | Show Food Phytochemical |
| Quercetin | Polyphenols | Flavonoids | Flavonols | Show Food Phytochemical |
| Cocoa Flavan-3-ols | Polyphenols | Flavonoids | Flavan-3-ols | Show Food Phytochemical |
| Black tea Flavan-3-ols | Polyphenols | Flavonoids | Flavan-3-ols | Show Food Phytochemical |
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", "1-hydroxy-4-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", "phenols"]
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-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 Food Phytochemical(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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Caffeic acid | 3-Hydroxyhippuric acid | rat | urine | host-gut microbiota co-metabolite | Not Available | Not Available | Not Available | C9H9NO4 | 195.053157774 | Publications | |||
| 5-O-Caffeoylquinic acid | 3-Hydroxyhippuric acid | rat | urine | host-gut microbiota co-metabolite | Not Available | Not Available | Not Available | C9H9NO4 | 195.053157774 | Publications | |||
| Coumaric acid (m-) | 3-Hydroxyhippuric acid | rat | urine | Not Available | Not Available | Not Available | Not Available | C9H9NO4 | 195.053157774 | Publications | |||
| (-)-Epicatechin | 3-Hydroxyhippuric acid | human | urine | gut microbiota metabolite | Not Available | Not Available | Not Available | C9H9NO4 | 195.053157774 | Detailed Intervention Studies | Publications | ||
| Orange flavanones | 3-Hydroxyhippuric acid | human | plasma, urine, urine (minor) | gut microbiota metabolite | 5h-8h | 20-50 nmol/L | 5-10% | C9H9NO4 | 195.053157774 | Detailed Intervention Studies | Publications | ||
| Rutin | 3-Hydroxyhippuric acid | human | urine | gut microbiota metabolite | Not Available | Not Available | Not Available | C9H9NO4 | 195.053157774 | Publications | |||
| Quercetin | 3-Hydroxyhippuric acid | human | urine | gut microbiota metabolite | Not Available | Not Available | Not Available | C9H9NO4 | 195.053157774 | Publications | |||
| Cocoa Flavan-3-ols | 3-Hydroxyhippuric acid | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | C9H9NO4 | 195.053157774 | Detailed Intervention Studies | |||
| Black tea Flavan-3-ols | 3-Hydroxyhippuric acid | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | C9H9NO4 | 195.053157774 | Detailed Intervention Studies |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|