5-(3’,4’,5’-trihydroxyphenyl)-gamma-valerolactone
Showing entry for 5-(3’,4’,5’-trihydroxyphenyl)-gamma-valerolactone
Identification
- PhytoHub ID
- PHUB001833
- Name
- 5-(3’,4’,5’-trihydroxyphenyl)-gamma-valerolactone
- Systematic Name
- 5-(3',4',5'-Trihydroxyphenyl)-γ-valerolactone
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 224.212
- Monoisotopic Mass
- 224.068473486
- Chemical Formula
- C11H12O5
- IUPAC Name
- 5-[(3,4,5-trihydroxyphenyl)methyl]oxolan-2-one
- InChI Key
- CZVAQLJEUUFQCH-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C11H12O5/c12-8-4-6(5-9(13)11(8)15)3-7-1-2-10(14)16-7/h4-5,7,12-13,15H,1-3H2
- SMILES
OC1=CC(CC2CCC(=O)O2)=CC(O)=C1O
- Structure
Structure for 5-(3’,4’,5’-trihydroxyphenyl)-gamma-valerolactone
Calculated Properties
- Solubility (ALOGPS)
- 1.94e+00 g/l
- LogS (ALOGPS)
- -2.06
- LogP (ALOGPS)
- 1.18
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 2
- Polar Surface Area
- 86.99000000000001
- Refractivity
- 55.2886
- Polarizability
- 21.68898025380661
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -6.002982729000777
- pKa (strongest acidic)
- 8.887604081092672
- 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 | |
|---|---|---|---|---|
| (-)-Epigallocatechin 3-O-gallate | Polyphenols | Flavonoids | Flavan-3-ols | Show Food Phytochemical |
| (-)-Epigallocatechin | Polyphenols | Flavonoids | Flavan-3-ols | Show Food Phytochemical |
| Green tea Flavan-3-ols | Polyphenols | Flavonoids | Flavan-3-ols | Show Food Phytochemical |
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 | |||
|---|---|---|---|---|---|
| (-)-Epigallocatechin | Almond | Nuts | Publications | Show | |
| (-)-Epigallocatechin | Apricot | Fruit, Drupes | Publications | Show | |
| (-)-Epigallocatechin 3-O-gallate | Black tea | Teas and herbal teas | Publications | Show | |
| (-)-Epigallocatechin | Black tea | Teas and herbal teas | Publications | Show | |
| (-)-Epigallocatechin 3-O-gallate | Green tea | Teas and herbal teas | Publications | Show | |
| (-)-Epigallocatechin | Green tea | Teas and herbal teas | 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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| (-)-Epigallocatechin 3-O-gallate | 5-(3’,4’,5’-trihydroxyphenyl)-gamma-valerolactone | human | Not Available | gut microbiota metabolite | Not Available | Not Available | Not Available | C11H12O5 | 224.068473486 | Publications | |||
| (-)-Epigallocatechin | 5-(3’,4’,5’-trihydroxyphenyl)-gamma-valerolactone | human | Not Available | gut microbiota metabolite | Not Available | Not Available | Not Available | C11H12O5 | 224.068473486 | Publications | |||
| Green tea Flavan-3-ols | 5-(3’,4’,5’-trihydroxyphenyl)-gamma-valerolactone | human | urine | gut microbiota metabolite | Not Available | Not Available | 1-5% | C11H12O5 | 224.068473486 | Detailed Intervention Studies | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value | |||
|---|---|---|---|---|---|---|
| Green tea Flavan-3-ols | 5-(3’,4’,5’-trihydroxyphenyl)-gamma-valerolactone | Genotype | Discordant | Publications | ||
| Green tea Flavan-3-ols | 5-(3’,4’,5’-trihydroxyphenyl)-gamma-valerolactone | Smoking | Effect, clusters | Publications |