Showing entry for 3-Hydroxyhippuric acid
Identification
- PhytoHub ID
- PHUB001161
- Name
- 3-Hydroxyhippuric acid
- Synonyms
- 3'-Hydroxyhippuric acid
- N-(3-hydroxybenzoyl)glycine
- CAS Number
- 1637-75-8
- Average Mass
- 195.1721
- Monoisotopic Mass
- 195.053157781
- Chemical Formula
- C9H9NO4
- IUPAC Name
- 3-hydroxyhippuric acid
- InChI Key
- XDOFWFNMYJRHEW-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
- SMILES
OC(=O)CNC(=O)C1=CC=CC(O)=C1
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 2.91e+00 g/l
- LogS (ALOGPS)
- -1.83
- LogP (ALOGPS)
- 0.52
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 3
- Polar Surface Area
- 86.63
- Refractivity
- 48.09860000000001
- Polarizability
- 18.512117298476493
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -1.4147203141199358
- pKa (strongest acidic)
- 3.2466748656262534
External Links
No external links
Precursor Taxonomy
Precursor | Family | Class | Sub-class | |
---|---|---|---|---|
Caffeic acid | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Precursor |
5-O-Caffeoylquinic acid | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Precursor |
Coumaric acid (m-) | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Precursor |
(-)-Epicatechin | Polyphenols | Flavonoids | Flavanols | Show Precursor |
Orange flavanones | Polyphenols | Flavonoids | Flavanones | Show Precursor |
Rutin | Polyphenols | Flavonoids | Flavonols | Show Precursor |
Quercetin | Polyphenols | Flavonoids | Flavonols | Show Precursor |
Spectra
No spectra information available
Food Sources
Metabolism
Precursor | Metabolite | Species | Biofluids | Formula | Monoisotopic mass | |||
---|---|---|---|---|---|---|---|---|
Caffeic acid | 3-Hydroxyhippuric acid | rat | urine | C9H9NO4 | 195.053157781 | Publications | ||
5-O-Caffeoylquinic acid | 3-Hydroxyhippuric acid | rat | urine | C9H9NO4 | 195.053157781 | Publications | ||
Coumaric acid (m-) | 3-Hydroxyhippuric acid | rat | urine | C9H9NO4 | 195.053157781 | Publications | ||
(-)-Epicatechin | 3-Hydroxyhippuric acid | human | urine | C9H9NO4 | 195.053157781 | Publications | ||
Orange flavanones | 3-Hydroxyhippuric acid | human | urine (minor) | C9H9NO4 | 195.053157781 | Publications | ||
Rutin | 3-Hydroxyhippuric acid | human | urine | C9H9NO4 | 195.053157781 | Publications | ||
Quercetin | 3-Hydroxyhippuric acid | human | urine | C9H9NO4 | 195.053157781 | Publications |