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)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Cyanidin 3-O-glucoside | Polyphenols | Flavonoids | Anthocyanins | Show Food Phytochemical |
| Caffeic acid | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Food Phytochemical |
| 5-O-Caffeoylquinic acid | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Food Phytochemical |
| Coumaric acid (p-) | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Food Phytochemical |
| Ferulic acid | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Food Phytochemical |
| Quinic acid | Miscellaneous phytochemicals | Miscellaneous phytochemicals | Not Available | Show Food Phytochemical |
| (-)-Epicatechin | Polyphenols | Flavonoids | Flavan-3-ols | Show Food Phytochemical |
| Orange flavanones | Polyphenols | Flavonoids | Flavanones | Show Food Phytochemical |
| Green tea Flavan-3-ols | Polyphenols | Flavonoids | Flavan-3-ols | Show Food Phytochemical |
| Chocolate flavan-3-ols | Polyphenols | Flavonoids | Flavan-3-ols | Show Food Phytochemical |
| Black tea Flavan-3-ols | Polyphenols | Flavonoids | Flavan-3-ols | Show Food Phytochemical |
| Coffee Chlorogenic acids | Polyphenols | Phenolic acids | Hydroxycinnamic acids | 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
- ["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 Phytohub
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