2-(3,5-Dihydroxybenzamido)acetic acid
Showing entry for 2-(3,5-Dihydroxybenzamido)acetic acid
Identification
- PhytoHub ID
- PHUB001384
- Name
- 2-(3,5-Dihydroxybenzamido)acetic acid
- Systematic Name
- Not Available
- Synonyms
- 3,5-DHBA glycine
- CAS Number
- Not Available
- Average Mass
- 211.173
- Monoisotopic Mass
- 211.048072394
- Chemical Formula
- C9H9NO5
- IUPAC Name
- 2-[(3,5-dihydroxyphenyl)formamido]acetic acid
- InChI Key
- RJGLFRQXIDISBX-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C9H9NO5/c11-6-1-5(2-7(12)3-6)9(15)10-4-8(13)14/h1-3,11-12H,4H2,(H,10,15)(H,13,14)
- SMILES
OC(=O)CNC(=O)C1=CC(O)=CC(O)=C1
- Structure
Structure for 2-(3,5-Dihydroxybenzamido)acetic acid
Calculated Properties
- Solubility (ALOGPS)
- 2.89e+00 g/l
- LogS (ALOGPS)
- -1.86
- LogP (ALOGPS)
- 0.59
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 4
- Rotatable Bond Count
- 3
- Polar Surface Area
- 106.86000000000001
- Refractivity
- 50.079499999999996
- Polarizability
- 19.461727548607687
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -1.5210434683260423
- pKa (strongest acidic)
- 2.970498539592333
- 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
- Miscellaneous phytochemical metabolites
- Class
- Alkylresorcinol metabolites
- Sub-class
- Not Available
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Alkenylresorcinol C19:0 | Polyphenols | Alkylresorcinols | Not Available | Show Food Phytochemical |
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", "1-hydroxy-4-unsubstituted benzenoids", "Benzoyl derivatives", "Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "N-acyl-alpha amino acids", "Organic oxides", "Organonitrogen compounds", "Resorcinols", "Secondary carboxylic acid amides"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Alpha-amino acid or derivatives", "Aromatic homomonocyclic compound", "Benzoyl", "Carbonyl group", "Carboxamide group", "Carboxylic acid", "Carboxylic acid derivative", "Hippuric acid", "Hydrocarbon derivative", "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", "Phenol", "Resorcinol", "Secondary carboxylic acid amide"]
Spectra from Online Resources
No spectra information available
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
| Food Phytochemical | Food Source | Food Source Group | |||
|---|---|---|---|---|---|
| Alkenylresorcinol C19:0 | Barley | Cereals and cereal products | Publications | Show | |
| Alkenylresorcinol C19:0 | Common wheat | Cereals and cereal products | Publications | Show | |
| Alkenylresorcinol C19:0 | Rye | Cereals and cereal products | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
| Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Alkenylresorcinol C19:0 | 2-(3,5-Dihydroxybenzamido)acetic acid | human | urine | host metabolism | Not Available | Not Available | Not Available | C9H9NO5 | 211.048072394 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|