Vanilloyl-glycine
Showing entry for Vanilloyl-glycine
Identification
- PhytoHub ID
- PHUB001180
- Name
- Vanilloyl-glycine
- Systematic Name
- 3-methoxy-4-hydroxybenzoyl-glycine
- Synonyms
- 3'-hydroxy-4'-methoxyhippuric acid
- Vanilloylglycine
- CAS Number
- 1212-04-0
- Average Mass
- 225.2
- Monoisotopic Mass
- 225.063722458
- Chemical Formula
- C10H11NO5
- IUPAC Name
- {[hydroxy(4-hydroxy-3-methoxyphenyl)methylidene]amino}acetic acid
- InChI Key
- LOODYTDRRBLQNH-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C10H11NO5/c1-16-8-4-6(2-3-7(8)12)10(15)11-5-9(13)14/h2-4,12H,5H2,1H3,(H,11,15)(H,13,14)
- SMILES
COC1=C(O)C=CC(=C1)C(O)=NCC(O)=O
- Structure
Structure for Vanilloyl-glycine
Calculated Properties
- Solubility (ALOGPS)
- 7.73e-01 g/l
- LogS (ALOGPS)
- -2.46
- LogP (ALOGPS)
- 0.74
- Hydrogen Acceptors
- 6
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 4
- Polar Surface Area
- 99.35000000000001
- Refractivity
- 55.08350000000001
- Polarizability
- 21.52884147057331
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- 1.3711306928118197
- pKa (strongest acidic)
- 3.2185434702614533
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 89556
- PubChem
- 3083688
- Chemistry Dashboard
- DTXSID50153176
- Phenol-Explorer
- 1064
- FooDB (Compounds)
- FDB030006
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 | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | Show Precursor |
| Ferulic acid | (Poly)phenol metabolites | Phenolic acid metabolites | Cinnamic acids | Show Precursor |
Spectra
No spectra information available
Food Sources
Metabolism
| Precursor | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Caffeic acid | Vanilloyl-glycine | human | urine | Not Available | Not Available | Not Available | C10H11NO5 | 225.063722458 | Publications | ||||
| Ferulic acid | Vanilloyl-glycine | rat | urine | Not Available | Not Available | Not Available | C10H11NO5 | 225.063722458 | Publications |
Inter-Individual Variations Metabolism
No inter-individual variations available