Hippuric acid
Showing entry for Hippuric acid
Identification
- PhytoHub ID
- PHUB001174
- Name
- Hippuric acid
- Systematic Name
- Not Available
- 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
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 Precursor(s)
Precursor | Family | Class | Sub-class | |
---|---|---|---|---|
Cyanidin 3-O-glucoside | Polyphenols | Flavonoids | Anthocyanins | Show Precursor |
Caffeic acid | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Precursor |
5-O-Caffeoylquinic acid | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Precursor |
Coumaric acid (p-) | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Precursor |
Ferulic acid | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Precursor |
Quinic acid | Polyphenols | Phenolic acids | Miscellaneous phenolic acids | Show Precursor |
(-)-Epicatechin | Polyphenols | Flavonoids | Flavanols | Show Precursor |
Orange flavanones | Polyphenols | Flavonoids | Flavanones | 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
- ["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 Precursor(s)
Metabolism
Precursor | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Cyanidin 3-O-glucoside | Hippuric acid | human | faeces, 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 | 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 |
Inter-Individual Variations Metabolism
No data on inter-individual variations available