Showing entry for Hippuric acid
Identification
- PhytoHub ID
- PHUB001174
- Name
- Hippuric acid
- Synonyms
- Hippurate
- N-benzoylglycine
- CAS Number
- 495-69-2
- Average Mass
- 179.1727
- Monoisotopic Mass
- 179.058243159
- Chemical Formula
- C9H9NO3
- IUPAC Name
- hippuric 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
- 46.117700000000006
- Polarizability
- 17.573850113167715
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -1.3083417398569668
- pKa (strongest acidic)
- 3.5912387558835803
External Links
- ChEBI
- 18089
- PubChem
- 464
- Chemistry Dashboard
- DTXSID9046073
- KNApSAcK
- C00030483
- MetaboLights
- MTBLC18089
- Phenol-Explorer
- 929
- FooDB (Compounds)
- FDB001819
Precursor Taxonomy
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 |
Spectra
No spectra information available
Food Sources
Metabolism
Precursor | Metabolite | Species | Biofluids | Formula | Monoisotopic mass | |||
---|---|---|---|---|---|---|---|---|
Cyanidin 3-O-glucoside | Hippuric acid | human | faeces, serum, urine | C9H9NO3 | 179.058243159 | Publications | ||
Caffeic acid | Hippuric acid | rat | plasma, urine | C9H9NO3 | 179.058243159 | Publications | ||
5-O-Caffeoylquinic acid | Hippuric acid | rat | plasma, urine | C9H9NO3 | 179.058243159 | Publications | ||
Coumaric acid (p-) | Hippuric acid | human | plasma, urine | C9H9NO3 | 179.058243159 | Publications | ||
Ferulic acid | Hippuric acid | human | plasma, urine | C9H9NO3 | 179.058243159 | Publications | ||
Quinic acid | Hippuric acid | rat | urine | C9H9NO3 | 179.058243159 | Publications | ||
(-)-Epicatechin | Hippuric acid | human rat | urine | C9H9NO3 | 179.058243159 | Publications | ||
Orange flavanones | Hippuric acid | human | urine (major) | C9H9NO3 | 179.058243159 | Publications |