Quercitrin
precursor
Showing entry for Quercitrin
Identification
- PhytoHub ID
- PHUB000720
- Name
- Quercitrin
- Systematic Name
- Not Available
- Synonyms
- Quercetin 3-O-rhamnoside
- Quercetrin
- Quercitin
- CAS Number
- Not Available
- Average Mass
- 448.38
- Monoisotopic Mass
- 448.100561464
- Chemical Formula
- C21H20O11
- IUPAC Name
- 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one
- InChI Key
- OXGUCUVFOIWWQJ-VTYNJFMCSA-N
- InChI Identifier
InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15+,17+,18-,21-/m1/s1
- SMILES
C[C@H]1O[C@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O
- Structure
Structure for Quercitrin
Calculated Properties
- Solubility (ALOGPS)
- 1.79e+00 g/l
- LogS (ALOGPS)
- -2.40
- LogP (ALOGPS)
- 1.31
- Hydrogen Acceptors
- 11
- Hydrogen Donors
- 7
- Rotatable Bond Count
- 3
- Polar Surface Area
- 186.36999999999998
- Refractivity
- 107.7318
- Polarizability
- 42.60732233694075
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.6122004081725936
- pKa (strongest acidic)
- 6.372405738137058
- Number of Rings
- 4
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Flavonols
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Flavonoids
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Flavonoid glycosides
- Direct Parent Name
- Flavonoid-3-O-glycosides
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-hydroxyflavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Acetals", "Benzene and substituted derivatives", "Catechols", "Chromones", "Flavones", "Heteroaromatic compounds", "Hexoses", "Hydrocarbon derivatives", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Polyols", "Pyranones and derivatives", "Secondary alcohols", "Vinylogous acids"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3'-hydroxyflavonoid", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Acetal", "Alcohol", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Catechol", "Chromone", "Flavone", "Flavonoid-3-o-glycoside", "Glycosyl compound", "Heteroaromatic compound", "Hexose monosaccharide", "Hydrocarbon derivative", "Hydroxyflavonoid", "Monocyclic benzene moiety", "Monosaccharide", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Polyol", "Pyran", "Pyranone", "Secondary alcohol", "Vinylogous acid"]
Spectra from Online Resources
| Record ID | Source | Description | View |
|---|---|---|---|
| FIO00578 | MassBank | LC-ESI-QTOF Spectrum - 10 eV, unspecified | View Spectra |
| FIO00579 | MassBank | LC-ESI-QTOF Spectrum - 20 eV, unspecified | View Spectra |
| FIO00580 | MassBank | LC-ESI-QTOF Spectrum - 30 eV, unspecified | View Spectra |
| FIO00581 | MassBank | LC-ESI-QTOF Spectrum - 40 eV, unspecified | View Spectra |
| FIO00582 | MassBank | LC-ESI-QTOF Spectrum - 50 eV, unspecified | View Spectra |
| FIO00583 | MassBank | LC-ESI-QTOF Spectrum - 10 eV, unspecified | View Spectra |
| FIO00584 | MassBank | LC-ESI-QTOF Spectrum - 20 eV, unspecified | View Spectra |
| FIO00585 | MassBank | LC-ESI-QTOF Spectrum - 30 eV, unspecified | View Spectra |
| FIO00586 | MassBank | LC-ESI-QTOF Spectrum - 40 eV, unspecified | View Spectra |
| FIO00587 | MassBank | LC-ESI-QTOF Spectrum - 50 eV, unspecified | View Spectra |
| PM000415 | ReSpect | N/A Spectrum - -30, [M-H]- | View Spectra |
| PM011208 | ReSpect | N/A Spectrum - 35%, [M-H]- | View Spectra |
| PR040194 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, [M-H]- | View Spectra |
| PR040195 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, [2M-H]- | View Spectra |
| PR040196 | MassBank | LC-ESI-QTOF Spectrum - 30 V, [M-H]- | View Spectra |
| PR040197 | MassBank | LC-ESI-QTOF Spectrum - 30 V, [2M-H]- | View Spectra |
| PR040198 | MassBank | LC-ESI-QTOF Spectrum - 30 V, [M+H]+ | View Spectra |
| PR040199 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, [M+H]+ | View Spectra |
| PR040200 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, [M+Na]+ | View Spectra |
| PR040201 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, [M+H-C6H10O4]+ | View Spectra |
| PR100256 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified | View Spectra |
| PR100679 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified | View Spectra |
| PR100980 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified | View Spectra |
| PR100990 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified | View Spectra |
| PR101033 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified | View Spectra |
| PR101047 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified | View Spectra |
| PS043501 | ReSpect | N/A Spectrum - 10, [M+H]+ | View Spectra |
| PS043502 | ReSpect | N/A Spectrum - 20, [M+H]+ | View Spectra |
| PS043503 | ReSpect | N/A Spectrum - 30, [M+H]+ | View Spectra |
| PS043507 | ReSpect | N/A Spectrum - 10, [M-H]- | View Spectra |
| PS043508 | ReSpect | N/A Spectrum - 20, [M-H]- | View Spectra |
| PS043509 | ReSpect | N/A Spectrum - 30, [M-H]- | View Spectra |
| PS043510 | ReSpect | N/A Spectrum - 40, [M-H]- | View Spectra |
| PS043511 | ReSpect | N/A Spectrum - 50, [M-H]- | View Spectra |
| PS093501 | ReSpect | N/A Spectrum - 10, [M+H]+ | View Spectra |
| PS093502 | ReSpect | N/A Spectrum - 20, [M+H]+ | View Spectra |
| PS093503 | ReSpect | N/A Spectrum - 30, [M+H]+ | View Spectra |
| PS093504 | ReSpect | N/A Spectrum - 40, [M+H]+ | View Spectra |
| PS093505 | ReSpect | N/A Spectrum - 50, [M+H]+ | View Spectra |
| PS093507 | ReSpect | N/A Spectrum - 10, [M-H]- | View Spectra |
| PS093508 | ReSpect | N/A Spectrum - 20, [M-H]- | View Spectra |
| PS093509 | ReSpect | N/A Spectrum - 30, [M-H]- | View Spectra |
| PS093510 | ReSpect | N/A Spectrum - 40, [M-H]- | View Spectra |
| PS093511 | ReSpect | N/A Spectrum - 50, [M-H]- | View Spectra |
| PS116801 | ReSpect | N/A Spectrum - 10, [M+H]+ | View Spectra |
| PS116802 | ReSpect | N/A Spectrum - 20, [M+H]+ | View Spectra |
| PS116803 | ReSpect | N/A Spectrum - 30, [M+H]+ | View Spectra |
| PS116804 | ReSpect | N/A Spectrum - 40, [M+H]+ | View Spectra |
| PS116805 | ReSpect | N/A Spectrum - 50, [M+H]+ | View Spectra |
| PS116807 | ReSpect | N/A Spectrum - 10, [M-H]- | View Spectra |
| PS116808 | ReSpect | N/A Spectrum - 20, [M-H]- | View Spectra |
| PS116809 | ReSpect | N/A Spectrum - 30, [M-H]- | View Spectra |
| PS116810 | ReSpect | N/A Spectrum - 40, [M-H]- | View Spectra |
| PS116811 | ReSpect | N/A Spectrum - 50, [M-H]- | View Spectra |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| American cranberry | Fruit, Berries | Publications | Show | |
| Apple | Fruit, Pomes | Publications | Show | |
| Apple juice | Beverages, Non-alcoholic | Publications | Show | |
| Black tea | Teas and herbal teas | Publications | Show | |
| Lettuce | Vegetables, Leaf vegetables | Publications | Show | |
| Olive, black | Fruit, Drupes | Publications | Show | |
| Rooibos tea | 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 |
|---|
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|