5-(3'-hydroxyphenyl)-γ-valerolactone-4'-sulfate
Showing entry for 5-(3'-hydroxyphenyl)-γ-valerolactone-4'-sulfate
Identification
- PhytoHub ID
- PHUB001995
- Name
- 5-(3'-hydroxyphenyl)-γ-valerolactone-4'-sulfate
- Systematic Name
- 5-(3'-Hydroxyphenyl)-γ-valerolactone-4'-sulfate
- Synonyms
- 5-(3-hydroxyphenyl)-γ-valerolactone-4-sulfate
- 5-(3',4'-dihydroxyphenyl)-γ-valerolactone-4'-sulfate
- M6-sulfate
- CAS Number
- Not Available
- Average Mass
- 288.27
- Monoisotopic Mass
- 288.0303739
- Chemical Formula
- C11H12O7S
- IUPAC Name
- {2-hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid
- InChI Key
- YAXFVDUJDAQPTJ-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C11H12O7S/c12-9-3-1-7(5-8-2-4-11(13)17-8)6-10(9)18-19(14,15)16/h1,3,6,8,12H,2,4-5H2,(H,14,15,16)
- SMILES
OC1=CC=C(CC2CCC(=O)O2)C=C1OS(O)(=O)=O
- Structure
Structure for 5-(3'-hydroxyphenyl)-γ-valerolactone-4'-sulfate
Calculated Properties
- Solubility (ALOGPS)
- 8.95e-01 g/l
- LogS (ALOGPS)
- -2.51
- LogP (ALOGPS)
- -0.50
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 4
- Polar Surface Area
- 110.13
- Refractivity
- 63.29950000000001
- Polarizability
- 25.804225388122934
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -4.413491424833225
- pKa (strongest acidic)
- -2.1298547235396534
- Number of Rings
- 2
- 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
- (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 |
| Black tea Flavan-3-ols | Polyphenols | Flavonoids | Flavan-3-ols | Show Food Phytochemical |
| (-)-Epicatechin | Polyphenols | Flavonoids | Flavan-3-ols | Show Food Phytochemical |
| Cranberry Flavan-3-ols | Polyphenols | Flavonoids | Flavan-3-ols | 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
- ["1-hydroxy-2-unsubstituted benzenoids", "Carbonyl compounds", "Carboxylic acid esters", "Gamma butyrolactones", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Oxacyclic compounds", "Phenoxy compounds", "Sulfuric acid monoesters", "Tetrahydrofurans"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "Aromatic heteromonocyclic compound", "Benzenoid", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Gamma butyrolactone", "Hydrocarbon derivative", "Lactone", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol", "Phenoxy compound", "Phenylsulfate", "Sulfate-ester", "Sulfuric acid ester", "Sulfuric acid monoester", "Tetrahydrofuran"]
Spectra from Online Resources
No spectra information available
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
Metabolism
| Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Apple Flavan-3-ols | 5-(3'-hydroxyphenyl)-γ-valerolactone-4'-sulfate | human | plasma, urine | host-gut microbiota co-metabolite | Not Available | Not Available | 1-5% | C11H12O7S | 288.0303739 | Detailed Intervention Studies | Publications | ||
| Cocoa Flavan-3-ols | 5-(3'-hydroxyphenyl)-γ-valerolactone-4'-sulfate | human | plasma, urine | host-gut microbiota co-metabolite | 5h-8h | 200-500 nmol/L | 10-30% | C11H12O7S | 288.0303739 | Detailed Intervention Studies | Publications | ||
| Black tea Flavan-3-ols | 5-(3'-hydroxyphenyl)-γ-valerolactone-4'-sulfate | human | urine | host-gut microbiota co-metabolite | Not Available | Not Available | <1% | C11H12O7S | 288.0303739 | Detailed Intervention Studies | Publications | ||
| (-)-Epicatechin | 5-(3'-hydroxyphenyl)-γ-valerolactone-4'-sulfate | human | urine | host-gut microbiota co-metabolite | Not Available | Not Available | 30-50% | C11H12O7S | 288.0303739 | Detailed Intervention Studies | Publications | ||
| Cranberry Flavan-3-ols | 5-(3'-hydroxyphenyl)-γ-valerolactone-4'-sulfate | human | plasma, urine | host-gut microbiota co-metabolite | 5h-8h | 200-500 nmol/L | <1% | C11H12O7S | 288.0303739 | Detailed Intervention Studies | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value | |||
|---|---|---|---|---|---|---|
| Apple Flavan-3-ols | 5-(3'-hydroxyphenyl)-γ-valerolactone-4'-sulfate | Microbiota | Effect, clusters | Publications | ||
| Cocoa Flavan-3-ols | 5-(3'-hydroxyphenyl)-γ-valerolactone-4'-sulfate | Microbiota | Effect, clusters | Publications | ||
| (-)-Epicatechin | 5-(3'-hydroxyphenyl)-γ-valerolactone-4'-sulfate | Microbiota | Effect, clusters | Publications | ||
| Cranberry Flavan-3-ols | 5-(3'-hydroxyphenyl)-γ-valerolactone-4'-sulfate | Microbiota | Effect, clusters | Publications |