Quercetin
precursor
Showing entry for Quercetin
Identification
- PhytoHub ID
- PHUB000702
- Name
- Quercetin
- Systematic Name
- Not Available
- Synonyms
- 2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one
- 2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one
- 3,5,7,3',4'-Pentahydroxyflavone
- Meletin
- Quercetine
- Quercetol
- Sophoretin
- CAS Number
- 117-39-5
- Average Mass
- 302.238
- Monoisotopic Mass
- 302.042652662
- Chemical Formula
- C15H10O7
- IUPAC Name
- quercetin
- InChI Key
- REFJWTPEDVJJIY-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
- SMILES
OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC(O)=C(O)C=C2)=C1
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 2.61e-01 g/l
- LogS (ALOGPS)
- -3.06
- LogP (ALOGPS)
- 1.81
- Hydrogen Acceptors
- 7
- Hydrogen Donors
- 5
- Rotatable Bond Count
- 1
- Polar Surface Area
- 127.45000000000002
- Refractivity
- 76.8622
- Polarizability
- 28.51357629445238
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.9896446830151295
- pKa (strongest acidic)
- 6.379031589669055
- Number of Rings
- 3
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- PubChem
- 5280343
- ChEBI
- 16243
- Chemistry Dashboard
- DTXSID4021218
- KNApSAcK
- C00004631
- MetaboLights
- MTBLC16243
- Phenol-Explorer
- 291
- FooDB (Compounds)
- FDB011904
- Exposome Explorer
- 2
- mzCloud
- 27
Taxonomy as Precursor
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Flavonols
Taxonomy as Metabolite
- Metabolite Family
- Not Available
- Metabolite Class
- Not Available
- Metabolite Sub-class
- Not Available
Taxonomy of its Precursor(s)
Precursor | Family | Class | Sub-class | |
---|---|---|---|---|
Rutin | Polyphenols | Flavonoids | Flavonols | Show Precursor |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Flavonoids
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Flavones
- Direct Parent Name
- Flavonols
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-hydroxyflavonoids", "3-hydroxyflavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Benzene and substituted derivatives", "Catechols", "Chromones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Organic oxides", "Oxacyclic compounds", "Polyols", "Pyranones and derivatives", "Vinylogous acids"]
- External Descriptor Annotations
- ["7-hydroxyflavonol", "Flavones and Flavonols", "flavonols", "pentahydroxyflavone"]
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3'-hydroxyflavonoid", "3-hydroxyflavone", "3-hydroxyflavonoid", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Catechol", "Chromone", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol", "Polyol", "Pyran", "Pyranone", "Vinylogous acid"]
Spectra
Record ID | Source | Description | View |
---|---|---|---|
BML00143 | MassBank | LC-ESI-QTOF Spectrum - 20 ev, unspecified | View Spectra |
BML01862 | MassBank | LC-ESI-QTOF Spectrum - 10 ev, unspecified | View Spectra |
BML82025 | MassBank | LC-ESI-QTOF Spectrum - -, unspecified | View Spectra |
BML82026 | MassBank | LC-ESI-QTOF Spectrum - -, unspecified | View Spectra |
CE000168 | MassBank | LC-ESI-ITFT Spectrum - 35eV, unspecified | View Spectra |
CE000169 | MassBank | LC-ESI-ITFT Spectrum - 45eV, unspecified | View Spectra |
CE000170 | MassBank | LC-ESI-ITFT Spectrum - 55eV, unspecified | View Spectra |
CE000171 | MassBank | LC-ESI-ITFT Spectrum - -, unspecified | View Spectra |
FIO00272 | MassBank | LC-ESI-QTOF Spectrum - 10 eV, unspecified | View Spectra |
FIO00273 | MassBank | LC-ESI-QTOF Spectrum - 20 eV, unspecified | View Spectra |
FIO00274 | MassBank | LC-ESI-QTOF Spectrum - 30 eV, unspecified | View Spectra |
FIO00275 | MassBank | LC-ESI-QTOF Spectrum - 40 eV, unspecified | View Spectra |
FIO00276 | MassBank | LC-ESI-QTOF Spectrum - 50 eV, unspecified | View Spectra |
FIO00277 | MassBank | LC-ESI-QTOF Spectrum - 10 eV, unspecified | View Spectra |
FIO00278 | MassBank | LC-ESI-QTOF Spectrum - 20 eV, unspecified | View Spectra |
FIO00279 | MassBank | LC-ESI-QTOF Spectrum - 30 eV, unspecified | View Spectra |
FIO00280 | MassBank | LC-ESI-QTOF Spectrum - 40 eV, unspecified | View Spectra |
FIO00281 | MassBank | LC-ESI-QTOF Spectrum - 50 eV, unspecified | View Spectra |
ML005401 | MassBank | LC-ESI-ITFT Spectrum - 50 % (nominal), unspecified | View Spectra |
PB000181 | MassBank | LC-ESI-QTOF Spectrum - 15 eV, unspecified | View Spectra |
PB000201 | MassBank | LC-ESI-QTOF Spectrum - 25 eV, unspecified | View Spectra |
PB000202 | MassBank | LC-ESI-QTOF Spectrum - 40 eV, unspecified | View Spectra |
PB000221 | MassBank | LC-ESI-QTOF Spectrum - 55 eV, unspecified | View Spectra |
PB002409 | MassBank | LC-ESI-QTOF Spectrum - 15 eV, unspecified | View Spectra |
PB002410 | MassBank | LC-ESI-QTOF Spectrum - 25 eV, unspecified | View Spectra |
PB002411 | MassBank | LC-ESI-QTOF Spectrum - 40 eV, unspecified | View Spectra |
PB002412 | MassBank | LC-ESI-QTOF Spectrum - 55 eV, unspecified | View Spectra |
PB004083 | MassBank | LC-ESI-QQ Spectrum - 25 eV, unspecified | View Spectra |
PB004084 | MassBank | LC-ESI-QQ Spectrum - 30 eV, unspecified | View Spectra |
PB004085 | MassBank | LC-ESI-QQ Spectrum - 35 eV, unspecified | View Spectra |
PB004101 | MassBank | LC-ESI-QQ Spectrum - 20 eV, unspecified | View Spectra |
PB004102 | MassBank | LC-ESI-QQ Spectrum - 25 eV, unspecified | View Spectra |
PB004103 | MassBank | LC-ESI-QQ Spectrum - 30 eV, unspecified | View Spectra |
PB006204 | MassBank | LC-ESI-QTOF Spectrum - 10 eV, unspecified | View Spectra |
PB006205 | MassBank | LC-ESI-QTOF Spectrum - 15 eV, unspecified | View Spectra |
PB006206 | MassBank | LC-ESI-QTOF Spectrum - 20 eV, unspecified | View Spectra |
PR040049 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 eV, [M-H]- | View Spectra |
PR040050 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 eV, [2M-H]- | View Spectra |
PR040051 | MassBank | LC-ESI-QTOF Spectrum - 30 eV, [M-H]- | View Spectra |
PR040052 | MassBank | LC-ESI-QTOF Spectrum - 30 eV, [2M-H]- | View Spectra |
PR040053 | MassBank | LC-ESI-QTOF Spectrum - 30 eV, [M+H]+ | View Spectra |
PR040054 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 eV, [M+H]+ | View Spectra |
PR100233 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified | View Spectra |
PR100646 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified | View Spectra |
PS040901 | ReSpect | N/A Spectrum - 10, [M+H]+ | View Spectra |
PS040902 | ReSpect | N/A Spectrum - 20, [M+H]+ | View Spectra |
PS040903 | ReSpect | N/A Spectrum - 30, [M+H]+ | View Spectra |
PS040907 | ReSpect | N/A Spectrum - 10, [M-H]- | View Spectra |
PS040908 | ReSpect | N/A Spectrum - 20, [M-H]- | View Spectra |
TY000164 | MassBank | LC-ESI-ITTOF Spectrum - -, unspecified | View Spectra |
TY000165 | MassBank | LC-ESI-ITTOF Spectrum - -, unspecified | View Spectra |
TY000166 | MassBank | LC-ESI-ITTOF Spectrum - -, unspecified | 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 | |
Blackberry | Fruit, Berries | Publications | Show | |
Broccoli | Vegetables, Cabbages | Publications | Show | |
Cherry tomato | Vegetables, Fruit vegetables | Publications | Show | |
European cranberry | Fruit, Berries | Publications | Show | |
Green tea | Teas and herbal teas | Publications | Show | |
Lettuce | Vegetables, Leaf vegetables | Publications | Show | |
Onion | Vegetables, Onion-family | Publications | Show | |
Orange juice | Beverages, Non-alcoholic | Publications | Show | |
Parsnip | Vegetables, Root vegetables | Publications | Show | |
Tomato | Vegetables, Fruit vegetables | Publications | Show |
Precursor | Food Source | Food Source Group | |||
---|---|---|---|---|---|
Rutin | Apple juice | Beverages, Non-alcoholic | Publications | Show | |
Rutin | Apricot | Fruit, Drupes | Publications | Show | |
Rutin | Asparagus | Vegetables, Other vegetables | Publications | Show | |
Rutin | Black tea | Teas and herbal teas | Publications | Show | |
Rutin | Blackberry | Fruit, Berries | Publications | Show | |
Rutin | Cherry tomato | Vegetables, Fruit vegetables | Publications | Show | |
Rutin | Green tea | Teas and herbal teas | Publications | Show | |
Rutin | Olive, black | Fruit, Drupes | Publications | Show | |
Rutin | Sweet cherry | Fruit, Drupes | Publications | Show |
Metabolism
Precursor | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Quercetin | 2,4,6-Trihydroxybenzoic acid | in vitro (human) | duodenal juice | gut microbiota metabolite | Not Available | Not Available | C7H6O5 | 170.021523293 | Publications | ||||
Quercetin | 2-Methoxyphenylacetic acid | human | urine | gut microbiota metabolite | Not Available | Not Available | C9H10O3 | 166.062994182 | Publications | ||||
Quercetin | 4-Ethylbenzoic acid | human | plasma, urine | Not Available | Not Available | Not Available | C9H10O2 | 150.068079562 | Publications | ||||
Quercetin | 4-Ethylphenol | human | plasma, urine | gut microbiota metabolite | Not Available | Not Available | C8H10O | 122.073164942 | Publications | ||||
Quercetin | Benzoic acid | human | plasma, urine | gut microbiota metabolite | Not Available | Not Available | C7H6O2 | 122.036779433 | Publications | ||||
Quercetin | Isorhamnetin | human | plasma, urine | host metabolism | Not Available | Not Available | C16H12O7 | 316.058302726 | Publications | ||||
Quercetin | Isorhamnetin 3-O-glucuronide | human | plasma, urine | host metabolism | Not Available | Not Available | C22H20O13 | 492.090390704 | Publications | ||||
Quercetin | Isorhamnetin 7-O-glucuronide | in vitro (rat) | hepatocytes | host metabolism | Not Available | Not Available | C22H20O13 | 492.090390704 | Publications | ||||
Quercetin | Phloroglucinol | in vitro (human) | duodenal juice | gut microbiota metabolite | Not Available | Not Available | C6H6O3 | 126.031694053 | Publications | ||||
Quercetin | Protocatechuic acid | in vitro (human) | duodenal juice | gut microbiota metabolite | Not Available | Not Available | C7H6O4 | 154.026608673 | Publications | ||||
Quercetin | Quercetin 3'-O-glucuronide | human | plasma, urine | host metabolism | Not Available | Not Available | C21H18O13 | 478.07474064 | Publications | ||||
Quercetin | Quercetin 3-O-glucuronide | human | plasma, urine | host metabolism | Not Available | Not Available | C21H18O13 | 478.07474064 | Publications | ||||
Quercetin | Quercetin 4'-O-glucuronide | human | urine | host metabolism | Not Available | Not Available | C21H18O13 | 478.07474064 | Publications | ||||
Quercetin | Quercetin 7-O-glucuronide | human in vitro (rat) | hepatocytes, plasma, urine | host metabolism | Not Available | Not Available | C21H18O13 | 478.07474064 | Publications | ||||
Quercetin | Quercetin glucuronide | human | urine | host metabolism | Not Available | Not Available | C21H18O13 | 478.3663081 | Publications | ||||
Quercetin | Quercetin diglucuronide | human | plasma, urine | host metabolism | Not Available | Not Available | C27H26O19 | Publications | |||||
Quercetin | Methylquercetin diglucuronide | human | urine | host metabolism | Not Available | Not Available | C28H28O19 | Publications | |||||
Quercetin | Quercetin glucuronide sulfate | human | plasma, urine | host metabolism | Not Available | Not Available | C21H18O16S | Publications | |||||
Quercetin | Isorhamnetin 4'-O-glucuronide | human | plasma, urine | host metabolism | Not Available | Not Available | C22H20O13 | 492.090390704 | Publications | ||||
Quercetin | Quercetin 3'-O-sulfate | human | plasma, urine | host metabolism | Not Available | Not Available | C15H10O10S | 381.999467696 | Publications | ||||
Quercetin | Quercetin sulfate | human | plasma | host metabolism | Not Available | Not Available | C15H10O10S | Publications | |||||
Quercetin | Phloretic acid | human | urine | host metabolism | Not Available | Not Available | C9H10O3 | 166.062994182 | Publications | ||||
Quercetin | Quercetin 7-O-sulfate | human | plasma | host metabolism | Not Available | Not Available | C15H10O10S | 381.999467696 | Publications | ||||
Quercetin | 3',4'-Dihydroxyphenylacetic acid | human | urine | gut microbiota metabolite | Not Available | Not Available | C8H8O4 | 168.042258738 | Publications | ||||
Quercetin | Homovanillic acid | human | urine | gut microbiota metabolite | Not Available | Not Available | C9H10O4 | 182.057908802 | Publications | ||||
Quercetin | 3-Hydroxyhippuric acid | human | urine | gut microbiota metabolite | Not Available | Not Available | C9H9NO4 | 195.053157774 | Publications | ||||
Quercetin | 4-Hydroxyhippuric acid | human | urine | gut microbiota metabolite | Not Available | Not Available | C9H9NO4 | 195.053157774 | Publications | ||||
Quercetin | 3'-Hydroxyphenylacetic acid | human | Not Available | gut microbiota metabolite | Not Available | Not Available | C8H8O3 | 152.047344118 | Publications | ||||
Quercetin | 4'-Hydroxyphenylacetic acid | human | urine | gut microbiota metabolite | Not Available | Not Available | C8H8O3 | 152.047344118 | Publications | ||||
Rutin | Quercetin | human | urine | gut microbiota metabolite | Not Available | Not Available | C15H10O7 | 302.042652662 | Publications |
Inter-Individual Variations Metabolism
No inter-individual variations available