Homovanillic acid sulfate
Showing entry for Homovanillic acid sulfate
Identification
- PhytoHub ID
- PHUB001375
- Name
- Homovanillic acid sulfate
- Systematic Name
- Methoxy-phenylacetic acid-sulfate
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 262.23
- Monoisotopic Mass
- 262.014723836
- Chemical Formula
- C9H10O7S
- IUPAC Name
- 2-[3-methoxy-4-(sulfooxy)phenyl]acetic acid
- InChI Key
- IACOAKYXFIWAQN-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C9H10O7S/c1-15-8-4-6(5-9(10)11)2-3-7(8)16-17(12,13)14/h2-4H,5H2,1H3,(H,10,11)(H,12,13,14)
- SMILES
COC1=C(OS(O)(=O)=O)C=CC(CC(O)=O)=C1
- Structure
Structure for Homovanillic acid sulfate
Calculated Properties
- Solubility (ALOGPS)
- 1.34e+00 g/l
- LogS (ALOGPS)
- -2.29
- LogP (ALOGPS)
- -0.75
- Hydrogen Acceptors
- 6
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 5
- Polar Surface Area
- 110.13000000000001
- Refractivity
- 55.801500000000004
- Polarizability
- 22.87671875642655
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- -4.9191687375379445
- pKa (strongest acidic)
- -2.246608083148126
- 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
- Phenylacetic acids
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Orange flavanones | Polyphenols | Flavonoids | Flavanones | Show Food Phytochemical |
| Black tea Flavan-3-ols | Polyphenols | Flavonoids | Flavan-3-ols | Show Food Phytochemical |
| Virgin olive oil Secoiridoids | Not Available | Not Available | Show Food Phytochemical | |
| Hydroxytyrosol | Polyphenols | Miscellaneous polyphenols | Not Available | Show Food Phytochemical |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Organic sulfuric acids and derivatives
- Super-class
- Organic acids and derivatives
- Sub-class
- Arylsulfates
- Direct Parent Name
- Phenylsulfates
- Alternative Parent Names
- ["Alkyl aryl ethers", "Anisoles", "Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Methoxybenzenes", "Monocarboxylic acids and derivatives", "Organic oxides", "Phenoxy compounds", "Sulfuric acid monoesters"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Benzenoid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Ether", "Hydrocarbon derivative", "Methoxybenzene", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol ether", "Phenoxy compound", "Phenylsulfate", "Sulfate-ester", "Sulfuric acid ester", "Sulfuric acid monoester"]
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 | |||
|---|---|---|---|---|---|
| Hydroxytyrosol | Olive, black | Fruit, Drupes | Publications | Show | |
| Hydroxytyrosol | Olive, green | Fruit, Drupes | 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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Orange flavanones | Homovanillic acid sulfate | Not Available | Not Available | host metabolism | Not Available | Not Available | Not Available | C9H10O7S | 262.014723836 | ||||
| Black tea Flavan-3-ols | Homovanillic acid sulfate | human | plasma | host-gut microbiota co-metabolite | 5h-8h | Not Available | Not Available | C9H10O7S | 262.014723836 | Detailed Intervention Studies | Publications | ||
| Virgin olive oil Secoiridoids | Homovanillic acid sulfate | human | plasma, urine | unknown | 1h-3h | 200-500nmol/L | Not Available | C9H10O7S | 262.014723836 | Detailed Intervention Studies | Publications | ||
| Hydroxytyrosol | Homovanillic acid sulfate | human | plasma | unknown | Not Available | 0.5-2µmol/L | Not Available | C9H10O7S | 262.014723836 | Detailed Intervention Studies | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|