5-(3',4'-dihydroxyphenyl)-gamma-valerolactone
Showing entry for 5-(3',4'-dihydroxyphenyl)-gamma-valerolactone
Identification
- PhytoHub ID
- PHUB001060
- Name
- 5-(3',4'-dihydroxyphenyl)-gamma-valerolactone
- Systematic Name
- 5-(3',4'-dihydroxyphenyl)-γ-valerolactone
- Synonyms
- [M6]
- 5-(3,4-dihydroxyphenyl)-gamma-valerolactone
- 5-(3,4-dihydroxyphenyl)-γ-valerolactone
- 5-(dihydroxyphenyl)-valerolactone
- 5-(dihydroxyphenyl)-γ-valerolactone
- δ-(3,4-dihydroxyphenyl)-γ-valerolactone
- CAS Number
- 21618-92-8
- Average Mass
- 208.213
- Monoisotopic Mass
- 208.073558866
- Chemical Formula
- C11H12O4
- IUPAC Name
- 5-[(3,4-dihydroxyphenyl)methyl]oxolan-2-one
- InChI Key
- KTDWBJGUMIZRHU-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C11H12O4/c12-9-3-1-7(6-10(9)13)5-8-2-4-11(14)15-8/h1,3,6,8,12-13H,2,4-5H2
- SMILES
OC1=C(O)C=C(CC2CCC(=O)O2)C=C1
- Structure
Structure for 5-(3',4'-dihydroxyphenyl)-gamma-valerolactone
Calculated Properties
- Solubility (ALOGPS)
- 1.38e+00 g/l
- LogS (ALOGPS)
- -2.18
- LogP (ALOGPS)
- 1.47
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 2
- Polar Surface Area
- 66.76
- Refractivity
- 53.30770000000001
- Polarizability
- 20.789901850517715
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -6.289147264805463
- pKa (strongest acidic)
- 9.284113130939318
- Number of Rings
- 2
- 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
- Flavonoid metabolites
- Sub-class
- Phenylvalerolactones and phenylvaleric acids
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| (-)-Epicatechin | Polyphenols | Flavonoids | Flavan-3-ols | Show Food Phytochemical |
| Procyanidin dimer B2 | Polyphenols | Flavonoids | Flavan-3-ols | Show Food Phytochemical |
| (+)-Catechin | Polyphenols | Flavonoids | Flavan-3-ols | Show Food Phytochemical |
| Cocoa Flavan-3-ols | Polyphenols | Flavonoids | Flavan-3-ols | Show Food Phytochemical |
| Red Grape pomace Flavan-3-ols | Polyphenols | Flavonoids | Flavan-3-ols | Show Food Phytochemical |
| Green tea Flavan-3-ols | Polyphenols | Flavonoids | Flavan-3-ols | Show Food Phytochemical |
| Cranberry Flavan-3-ols | Polyphenols | Flavonoids | Flavan-3-ols | Show Food Phytochemical |
| Apple Flavan-3-ols | Polyphenols | Flavonoids | Flavan-3-ols | Show Food Phytochemical |
| Red Wine Flavan-3-ols | Polyphenols | Flavonoids | Flavan-3-ols | Show Food Phytochemical |
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