Phloretin-2'-glucuronide
Showing entry for Phloretin-2'-glucuronide
Identification
- PhytoHub ID
- PHUB001345
- Name
- Phloretin-2'-glucuronide
- Systematic Name
- Phloretin-2′-glucuronide
- Synonyms
- Phloretin-2′-O-glucuronide
- CAS Number
- Not Available
- Average Mass
- 450.396
- Monoisotopic Mass
- 450.116211528
- Chemical Formula
- C21H22O11
- IUPAC Name
- (2S,3S,4S,5R,6S)-6-{3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
- InChI Key
- YFJJAJIWPWXWJJ-ZFORQUDYSA-N
- InChI Identifier
InChI=1S/C21H22O11/c22-10-4-1-9(2-5-10)3-6-12(24)15-13(25)7-11(23)8-14(15)31-21-18(28)16(26)17(27)19(32-21)20(29)30/h1-2,4-5,7-8,16-19,21-23,25-28H,3,6H2,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1
- SMILES
O[C@@H]1[C@@H](O)[C@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)O[C@@H]([C@H]1O)C(O)=O
- Structure
Structure for Phloretin-2'-glucuronide
Calculated Properties
- Solubility (ALOGPS)
- 1.47e+00 g/l
- LogS (ALOGPS)
- -2.49
- LogP (ALOGPS)
- 1.40
- Hydrogen Acceptors
- 11
- Hydrogen Donors
- 7
- Rotatable Bond Count
- 7
- Polar Surface Area
- 194.20999999999998
- Refractivity
- 105.71909999999998
- Polarizability
- 42.14850802250311
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.686827060574213
- pKa (strongest acidic)
- 2.8221312982956257
- Number of Rings
- 3
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- Yes
Taxonomy as Metabolite
- Family
- (Poly)phenol metabolites
- Class
- Flavonoid metabolites
- Sub-class
- Dihydrochalcones metabolites
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Phloretin | Polyphenols | Flavonoids | Dihydrochalcones | Show Food Phytochemical |
| Apple dihydrochalcones | Polyphenols | Flavonoids | Dihydrochalcones | Show Food Phytochemical |
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
| Food Phytochemical | Food Source | Food Source Group | |||
|---|---|---|---|---|---|
| Phloretin | Apple | Fruit, Pomes | Show | ||
| Phloretin | Apple cider | Beverages, Alcoholic | Publications | Show | |
| Phloretin | Apple juice | Beverages, Non-alcoholic | 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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Phloretin | Phloretin-2'-glucuronide | human | plasma (major), urine (major) | host metabolism | Not Available | Not Available | Not Available | C21H22O11 | 450.116211528 | Publications | |||
| Apple dihydrochalcones | Phloretin-2'-glucuronide | human | ileal fluid, plasma, urine | host metabolism | <1h | 50-200 nmol/L | 1-5% | C21H22O11 | 450.116211528 | Detailed Intervention Studies | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|