5-(3'-hydroxyphenyl)-gamma-hydroxyvaleric acid -4'-O-glucuronide
Showing entry for 5-(3'-hydroxyphenyl)-gamma-hydroxyvaleric acid -4'-O-glucuronide
Identification
- PhytoHub ID
- PHUB001745
- Name
- 5-(3'-hydroxyphenyl)-gamma-hydroxyvaleric acid -4'-O-glucuronide
- Systematic Name
- Not Available
- Synonyms
- 4-hydroxy-5-(3-hydroxyphenyl)valeric acid-4-glucuronide
- 4-hydroxy-5-(3'-hydroxyphenyl)valeric acid-4'-glucuronide
- 5-(4-hydroxyphenyl)-4-hydroxyvaleric acid-4-glucuronide
- 5-(4'-hydroxyphenyl)-4-hydroxyvaleric acid-4'-glucuronide
- CAS Number
- Not Available
- Average Mass
- 402.352
- Monoisotopic Mass
- 402.116211528
- Chemical Formula
- C17H22O11
- IUPAC Name
- 6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
- InChI Key
- LLKUARGHNZMSRT-UHFFFAOYNA-N
- InChI Identifier
InChI=1/C17H22O11/c18-8(2-4-11(20)21)5-7-1-3-10(9(19)6-7)27-17-14(24)12(22)13(23)15(28-17)16(25)26/h1,3,6,8,12-15,17-19,22-24H,2,4-5H2,(H,20,21)(H,25,26)
- SMILES
OC(CCC(O)=O)CC1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(O)=C1
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 4.85e+00 g/l
- LogS (ALOGPS)
- -1.92
- LogP (ALOGPS)
- -0.45
- Hydrogen Acceptors
- 11
- Hydrogen Donors
- 7
- Rotatable Bond Count
- 8
- Polar Surface Area
- 194.20999999999998
- Refractivity
- 88.81169999999999
- Polarizability
- 38.398857137184024
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- -2.7413075503390587
- pKa (strongest acidic)
- 3.018325006282751
- Number of Rings
- 2
- Rule of Five
- No
- Bioavailability
- No
- 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 Precursor(s)
Precursor | Family | Class | Sub-class | |
---|---|---|---|---|
(-)-Epicatechin | Polyphenols | Flavonoids | Flavanols | Show Precursor |
Spectra from Online Resources
No spectra information available
Food Sources
No food source information available
Food Sources of its Precursor(s)
Metabolism
Precursor | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
(-)-Epicatechin | 5-(3'-hydroxyphenyl)-gamma-hydroxyvaleric acid -4'-O-glucuronide | rat | plasma, urine | host metabolism | Not Available | Not Available | Not Available | C17H22O11 | 402.116211528 | Publications |
Inter-Individual Variations Metabolism
No data on inter-individual variations available