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
- (Poly)phenol metabolites
- Class
- Flavonoid metabolites
- Sub-class
- Phenylvalerolactones and phenylvaleric acids
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Apple Flavan-3-ols | Polyphenols | Flavonoids | Flavan-3-ols | Show Food Phytochemical |
| Cocoa Flavan-3-ols | Polyphenols | Flavonoids | Flavan-3-ols | Show Food Phytochemical |
| (-)-Epicatechin | Polyphenols | Flavonoids | Flavan-3-ols | 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 Phytohub
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