α-hydroxyhippuric acid
Showing entry for α-hydroxyhippuric acid
Identification
- PhytoHub ID
- PHUB001176
- Name
- α-hydroxyhippuric acid
- Systematic Name
- 2-(benzoylamino)-2-hydroxyacetic acid
- Synonyms
- α-hydroxybenzoylglycine
- CAS Number
- Not Available
- Average Mass
- 195.174
- Monoisotopic Mass
- 195.053157774
- Chemical Formula
- C9H9NO4
- IUPAC Name
- 2-hydroxy-2-(phenylformamido)acetic acid
- InChI Key
- GCWCVCCEIQXUQU-UHFFFAOYNA-N
- InChI Identifier
InChI=1/C9H9NO4/c11-7(10-8(12)9(13)14)6-4-2-1-3-5-6/h1-5,8,12H,(H,10,11)(H,13,14)
- SMILES
OC(NC(=O)C1=CC=CC=C1)C(O)=O
- Structure
Structure for α-hydroxyhippuric acid
Calculated Properties
- Solubility (ALOGPS)
- 6.98e+00 g/l
- LogS (ALOGPS)
- -1.45
- LogP (ALOGPS)
- 0.02
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 3
- Polar Surface Area
- 86.63000000000001
- Refractivity
- 47.3161
- Polarizability
- 18.37927412803407
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -2.352955241206125
- pKa (strongest acidic)
- 2.973411864866809
- 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 | |
|---|---|---|---|---|
| Caffeic acid | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Precursor |
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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Caffeic acid | α-hydroxyhippuric acid | rat | urine | Not Available | Not Available | Not Available | Not Available | C9H9NO4 | 195.053157774 | Publications |
Inter-Individual Variations Metabolism
No data on inter-individual variations available