caffeic acid-4'-O-glucuronide
Showing entry for caffeic acid-4'-O-glucuronide
Identification
- PhytoHub ID
- PHUB001917
- Name
- caffeic acid-4'-O-glucuronide
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 356.283
- Monoisotopic Mass
- 356.074346715
- Chemical Formula
- C15H16O10
- IUPAC Name
- 6-{4-[(1E)-2-carboxyeth-1-en-1-yl]-2-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
- InChI Key
- LTGOIJNQWZWJRF-DUXPYHPUNA-N
- InChI Identifier
InChI=1/C15H16O10/c16-7-5-6(2-4-9(17)18)1-3-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5,10-13,15-16,19-21H,(H,17,18)(H,22,23)/b4-2+
- SMILES
OC1C(OC2=C(O)C=C(\C=C\C(O)=O)C=C2)OC(C(O)C1O)C(O)=O
- Structure
Structure for caffeic acid-4'-O-glucuronide
Calculated Properties
- Solubility (ALOGPS)
- 6.10e+00 g/l
- LogS (ALOGPS)
- -1.77
- LogP (ALOGPS)
- 0.71
- Hydrogen Acceptors
- 10
- Hydrogen Donors
- 6
- Rotatable Bond Count
- 5
- Polar Surface Area
- 173.98
- Refractivity
- 79.03349999999999
- Polarizability
- 32.75750715155466
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- -3.686827975281513
- pKa (strongest acidic)
- 2.8539449014272864
- Number of Rings
- 2
- Rule of Five
- No
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Metabolite
- Family
- Not Available
- Class
- Not Available
- Sub-class
- Not Available
Taxonomy of its Precursor(s)
| Precursor | Family | Class | Sub-class | |
|---|---|---|---|---|
| Caffeic acid | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Precursor |
| Orange flavanones | Polyphenols | Flavonoids | Flavanones | 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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Caffeic acid | caffeic acid-4'-O-glucuronide | rat | Not Available | Not Available | Not Available | Not Available | Not Available | C15H16O10 | 356.074346715 | Publications | |||
| Orange flavanones | caffeic acid-4'-O-glucuronide | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | C15H16O10 | 356.074346715 | Detailed Intervention Studies |
Inter-Individual Variations Metabolism
No data on inter-individual variations available