4-hydroxy-5-(4'-hydroxyphenyl)valeric acid-3'-sulfate
Showing entry for 4-hydroxy-5-(4'-hydroxyphenyl)valeric acid-3'-sulfate
Identification
- PhytoHub ID
- PHUB001989
- Name
- 4-hydroxy-5-(4'-hydroxyphenyl)valeric acid-3'-sulfate
- Systematic Name
- 4-Hydroxy-5-(4'-hydroxyphenyl)-valeric acid-3'-sulfate
- Synonyms
- 4-hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-3'-sulfate
- 4-hydroxy-5-(4-hydroxyphenyl)valeric acid-3-sulfate
- 5-(4-hydroxyphenyl)-4-hydroxyvaleric acid-3-sulfate
- 5-(4'-hydroxyphenyl)-4-hydroxyvaleric acid-3'-sulfate
- CAS Number
- Not Available
- Average Mass
- 306.29
- Monoisotopic Mass
- 306.040938585
- Chemical Formula
- C11H14O8S
- IUPAC Name
- 4-hydroxy-5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acid
- InChI Key
- HROSNTXKMPHTSL-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C11H14O8S/c12-8(2-4-11(14)15)5-7-1-3-9(13)10(6-7)19-20(16,17)18/h1,3,6,8,12-13H,2,4-5H2,(H,14,15)(H,16,17,18)
- SMILES
OC(CCC(O)=O)CC1=CC(OS(O)(=O)=O)=C(O)C=C1
- Structure
Structure for 4-hydroxy-5-(4'-hydroxyphenyl)valeric acid-3'-sulfate
Calculated Properties
- Solubility (ALOGPS)
- 1.61e+00 g/l
- LogS (ALOGPS)
- -2.28
- LogP (ALOGPS)
- -0.89
- Hydrogen Acceptors
- 7
- Hydrogen Donors
- 4
- Rotatable Bond Count
- 7
- Polar Surface Area
- 141.35999999999999
- Refractivity
- 66.7917
- Polarizability
- 27.884187617109323
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- -2.7437791410730012
- pKa (strongest acidic)
- -1.9991922497948977
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Metabolite
- Family
- Polyphenols
- Class
- Polyphenol metabolites
- Sub-class
- Not Available
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Apple Flavan-3-ols | Polyphenols | Flavonoids | Flavanols | Show Food Phytochemical |
| Cocoa Flavan-3-ols | Polyphenols | Flavonoids | Flavanols | Show Food Phytochemical |
| (-)-Epicatechin | Polyphenols | Flavonoids | Flavanols | Show Food Phytochemical |
| (+)-Epicatechin | (Poly)phenol metabolites | Flavonoid metabolites | Flavanols (parent and host metabolites) | Show Food Phytochemical |
| Hazelnut Flavan-3-ols | Polyphenols | Flavonoids | Flavanols | Show Food Phytochemical |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Fatty Acyls
- Super-class
- Lipids and lipid-like molecules
- Sub-class
- Fatty acids and conjugates
- Direct Parent Name
- Sulfated fatty acids
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Hydroxy fatty acids", "Medium-chain fatty acids", "Medium-chain hydroxy acids and derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Phenoxy compounds", "Phenylsulfates", "Secondary alcohols", "Sulfuric acid monoesters"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "Alcohol", "Aromatic homomonocyclic compound", "Arylsulfate", "Benzenoid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Hydrocarbon derivative", "Hydroxy fatty acid", "Medium-chain fatty acid", "Medium-chain hydroxy acid", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organic sulfuric acid or derivatives", "Organooxygen compound", "Phenol", "Phenoxy compound", "Phenylsulfate", "Secondary alcohol", "Sulfate-ester", "Sulfated fatty acid", "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)
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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Apple Flavan-3-ols | 4-hydroxy-5-(4'-hydroxyphenyl)valeric acid-3'-sulfate | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | C11H14O8S | 306.040938585 | Detailed Intervention Studies | |||
| Cocoa Flavan-3-ols | 4-hydroxy-5-(4'-hydroxyphenyl)valeric acid-3'-sulfate | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | C11H14O8S | 306.040938585 | Detailed Intervention Studies | |||
| (-)-Epicatechin | 4-hydroxy-5-(4'-hydroxyphenyl)valeric acid-3'-sulfate | human | urine | host-gut microbiota co-metabolite | Not Available | Not Available | <1% | C11H14O8S | 306.040938585 | Detailed Intervention Studies | Publications | ||
| (+)-Epicatechin | 4-hydroxy-5-(4'-hydroxyphenyl)valeric acid-3'-sulfate | human | plasma, urine | host-gut microbiota co-metabolite | 5h-8h | 20-50 nmol/L | 1-5% | C11H14O8S | 306.040938585 | Publications | |||
| Hazelnut Flavan-3-ols | 4-hydroxy-5-(4'-hydroxyphenyl)valeric acid-3'-sulfate | human | plasma | host-gut microbiota co-metabolite | 5h-8h | 50-200 nmol/L | Not Available | C11H14O8S | 306.040938585 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value | |||
|---|---|---|---|---|---|---|
| (-)-Epicatechin | 4-hydroxy-5-(4'-hydroxyphenyl)valeric acid-3'-sulfate | Microbiota | Effect, clusters | Publications | ||
| (+)-Epicatechin | 4-hydroxy-5-(4'-hydroxyphenyl)valeric acid-3'-sulfate | Microbiota | Effect, clusters | Publications |