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
- 2-{[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
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 |
| Ferulic acid | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Precursor |
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
- ["1-hydroxy-2-unsubstituted benzenoids", "Alkyl aryl ethers", "Anisoles", "Benzoyl derivatives", "Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Methoxybenzenes", "Methoxyphenols", "Monocarboxylic acids and derivatives", "N-acyl-alpha amino acids", "Organic oxides", "Organonitrogen compounds", "Organopnictogen compounds", "Phenoxy compounds", "Secondary carboxylic acid amides"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "Alkyl aryl ether", "Alpha-amino acid or derivatives", "Anisole", "Aromatic homomonocyclic compound", "Benzoyl", "Carbonyl group", "Carboxamide group", "Carboxylic acid", "Carboxylic acid derivative", "Ether", "Hippuric acid", "Hydrocarbon derivative", "Methoxybenzene", "Methoxyphenol", "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", "Phenol", "Phenol ether", "Phenoxy compound", "Secondary carboxylic acid amide"]
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 | Vanilloyl-glycine | human | urine | Not Available | Not Available | Not Available | Not Available | C10H11NO5 | 225.063722458 | Publications | |||
| Ferulic acid | Vanilloyl-glycine | rat | urine | Not Available | Not Available | Not Available | Not Available | C10H11NO5 | 225.063722458 | Publications |
Inter-Individual Variations Metabolism
No data on inter-individual variations available