Quercetin 3-O-glucuronide
precursor
Showing entry for Quercetin 3-O-glucuronide
Identification
- PhytoHub ID
- PHUB000712
- Name
- Quercetin 3-O-glucuronide
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- 22688-79-5
- Average Mass
- 478.362
- Monoisotopic Mass
- 478.07474064
- Chemical Formula
- C21H18O13
- IUPAC Name
- miquelianin
- InChI Key
- DUBCCGAQYVUYEU-UHFFFAOYNA-N
- InChI Identifier
InChI=1/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(23)9(24)3-6)18(13(12)26)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-25,27-29H,(H,30,31)
- SMILES
OC1C(O)C(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C(O)=C2)OC(C1O)C(O)=O
- Structure
Structure for Quercetin 3-O-glucuronide
Calculated Properties
- Solubility (ALOGPS)
- 2.40e+00 g/l
- LogS (ALOGPS)
- -2.30
- LogP (ALOGPS)
- 1.37
- Hydrogen Acceptors
- 13
- Hydrogen Donors
- 8
- Rotatable Bond Count
- 4
- Polar Surface Area
- 223.66999999999996
- Refractivity
- 109.1429
- Polarizability
- 43.33386516423687
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- -3.731998699389075
- pKa (strongest acidic)
- 2.6505516813380208
- Number of Rings
- 4
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Flavonols
Spectra
| Record ID | Source | Description | View |
|---|---|---|---|
| MSJ00036 | MassBank | LC-ESI-ITTOF Spectrum - -, unspecified | View Spectra |
| MSJ00037 | MassBank | LC-ESI-ITTOF Spectrum - -, unspecified | View Spectra |
| MSJ00038 | MassBank | LC-ESI-ITTOF Spectrum - -, unspecified | View Spectra |
| PR100978 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified | View Spectra |
| PR101031 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified | View Spectra |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Lettuce | Vegetables, Leaf vegetables | Publications | Show | |
| Strawberry | Fruit, Berries | Publications | Show |
| Precursor | Food Source | Food Source Group | |||
|---|---|---|---|---|---|
| Quercetin | American cranberry | Fruit, Berries | Publications | Show | |
| Quercetin | Apple | Fruit, Pomes | Publications | Show | |
| Quercetin | Apple juice | Beverages, Non-alcoholic | Publications | Show | |
| Quercetin | Black tea | Teas and herbal teas | Publications | Show | |
| Quercetin | Blackberry | Fruit, Berries | Publications | Show | |
| Quercetin | Broccoli | Vegetables, Cabbages | Publications | Show | |
| Quercetin | Cherry tomato | Vegetables, Fruit vegetables | Publications | Show | |
| Quercetin | European cranberry | Fruit, Berries | Publications | Show | |
| Quercetin | Green tea | Teas and herbal teas | Publications | Show | |
| Quercetin | Lettuce | Vegetables, Leaf vegetables | Publications | Show | |
| Quercetin | Onion | Vegetables, Onion-family | Publications | Show | |
| Quercetin 3,4'-O-diglucoside | Onion | Vegetables, Onion-family | Publications | Show | |
| Quercetin 4'-O-glucoside | Onion | Vegetables, Onion-family | Publications | Show | |
| Quercetin | Orange juice | Beverages, Non-alcoholic | Publications | Show | |
| Quercetin | Parsnip | Vegetables, Root vegetables | Publications | Show | |
| Quercetin | Tomato | Vegetables, Fruit vegetables | Publications | Show |
Metabolism
| Precursor | Metabolite | Species | Biofluids | Origin | Formula | Monoisotopic mass | |||
|---|---|---|---|---|---|---|---|---|---|
| Quercetin | Quercetin 3-O-glucuronide | human | plasma, urine | host metabolism | C21H18O13 | 478.07474064 | Publications | ||
| Quercetin 3,4'-O-diglucoside | Quercetin 3-O-glucuronide | human | plasma | host-gut microbiota co-metabolite | C21H18O13 | 478.07474064 | Publications | ||
| Quercetin 4'-O-glucoside | Quercetin 3-O-glucuronide | human | plasma | Not Available | C21H18O13 | 478.07474064 | Publications |