Hippuric acid
Showing entry for Hippuric acid
Identification
- PhytoHub ID
- PHUB001174
- Name
- Hippuric acid
- Systematic Name
- Hippuric acid
- Synonyms
- Hippurate
- N-benzoylglycine
- CAS Number
- 495-69-2
- Average Mass
- 179.175
- Monoisotopic Mass
- 179.058243154
- Chemical Formula
- C9H9NO3
- IUPAC Name
- 2-(phenylformamido)acetic acid
- InChI Key
- QIAFMBKCNZACKA-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)
- SMILES
OC(=O)CNC(=O)C1=CC=CC=C1
- Structure
Structure for Hippuric acid
Calculated Properties
- Solubility (ALOGPS)
- 1.18e+00 g/l
- LogS (ALOGPS)
- -2.18
- LogP (ALOGPS)
- 0.23
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 3
- Polar Surface Area
- 66.4
- Refractivity
- 46.1177
- Polarizability
- 17.563914546109665
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -1.3083417398569686
- pKa (strongest acidic)
- 3.5912387558835803
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 18089
- PubChem
- 464
- Chemistry Dashboard
- DTXSID9046073
- KNApSAcK
- C00030483
- MetaboLights
- MTBLC18089
- Phenol-Explorer
- 929
- FooDB (Compounds)
- FDB001819
- PeakForestCompound
- 000790
Taxonomy as Metabolite
- Family
- (Poly)phenol metabolites
- Class
- Phenolic acid metabolites
- Sub-class
- Benzoic and hippuric acids
Taxonomy of its Food Phytochemical Precursor(s)
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
- ["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
- ["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", "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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Cyanidin 3-O-glucoside | Hippuric acid | human | feces, serum, urine | Not Available | Not Available | Not Available | Not Available | C9H9NO3 | 179.058243154 | Publications | |||
| Caffeic acid | Hippuric acid | rat | plasma, urine | host-gut microbiota co-metabolite | Not Available | Not Available | Not Available | C9H9NO3 | 179.058243154 | Publications | |||
| 5-O-Caffeoylquinic acid | Hippuric acid | rat | plasma, urine | host-gut microbiota co-metabolite | Not Available | Not Available | Not Available | C9H9NO3 | 179.058243154 | Publications | |||
| Coumaric acid (p-) | Hippuric acid | human | plasma, urine | host-gut microbiota co-metabolite | Not Available | Not Available | Not Available | C9H9NO3 | 179.058243154 | Publications | |||
| Ferulic acid | Hippuric acid | human | plasma, urine | host-gut microbiota co-metabolite | Not Available | Not Available | Not Available | C9H9NO3 | 179.058243154 | Publications | |||
| Quinic acid | Hippuric acid | rat | urine | host-gut microbiota co-metabolite | Not Available | Not Available | Not Available | C9H9NO3 | 179.058243154 | Publications | |||
| (-)-Epicatechin | Hippuric acid | human rat | urine | gut microbiota metabolite | Not Available | Not Available | Not Available | C9H9NO3 | 179.058243154 | Detailed Intervention Studies | Publications | ||
| Orange flavanones | Hippuric acid | human | plasma, urine, urine (major) | host-gut microbiota co-metabolite | 5h-8h | 2-5µmol/L | > 90% | C9H9NO3 | 179.058243154 | Detailed Intervention Studies | Publications | ||
| Green tea Flavan-3-ols | Hippuric acid | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | C9H9NO3 | 179.058243154 | Detailed Intervention Studies | |||
| Chocolate flavan-3-ols | Hippuric acid | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | C9H9NO3 | 179.058243154 | Detailed Intervention Studies | |||
| Black tea Flavan-3-ols | Hippuric acid | human | plasma, urine | host-gut microbiota co-metabolite | 5h-8h | 0.5-2µmol/L | <1% | C9H9NO3 | 179.058243154 | Detailed Intervention Studies | Publications | ||
| Coffee Chlorogenic acids | Hippuric acid | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | C9H9NO3 | 179.058243154 | Detailed Intervention Studies | |||
| Hazelnut Flavan-3-ols | Hippuric acid | human | urine | host-gut microbiota co-metabolite | Not Available | Not Available | 10-30% | C9H9NO3 | 179.058243154 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|