Quercetin 4'-O-glucoside
precursor
Showing entry for Quercetin 4'-O-glucoside
Identification
- PhytoHub ID
- PHUB000729
- Name
- Quercetin 4'-O-glucoside
- Systematic Name
- Not Available
- Synonyms
- 3,3',4',5,7-Pentahydroxyflavone; 4'-O-β-D-Glucopyranoside
- Quercetin 4'-glucoside
- quercetin 4ʼ-O-β-D-glucopyranoside
- Spiraein
- Spiraeoside
- CAS Number
- 20229-56-5
- Average Mass
- 464.379
- Monoisotopic Mass
- 464.095476084
- Chemical Formula
- C21H20O12
- IUPAC Name
- 3,5,7-trihydroxy-2-(3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one
- InChI Key
- OIUBYZLTFSLSBY-HMGRVEAOSA-N
- InChI Identifier
InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-2-1-7(3-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1
- SMILES
OC[C@H]1O[C@@H](OC2=CC=C(C=C2O)C2=C(O)C(=O)C3=C(O2)C=C(O)C=C3O)[C@H](O)[C@@H](O)[C@@H]1O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 1.59e+00 g/l
- LogS (ALOGPS)
- -2.46
- LogP (ALOGPS)
- 0.63
- Hydrogen Acceptors
- 12
- Hydrogen Donors
- 8
- Rotatable Bond Count
- 4
- Polar Surface Area
- 206.59999999999997
- Refractivity
- 109.0066
- Polarizability
- 44.01754101237549
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -2.9810923549038426
- pKa (strongest acidic)
- 6.38136982725467
- 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
Spectra from Online Resources
Record ID | Source | Description | View |
---|---|---|---|
PR100365 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified | View Spectra |
PR100814 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified | View Spectra |
Food Sources
Name | Group | |||
---|---|---|---|---|
Onion | Vegetables, Onion-family | Publications | Show | |
red onion | Vegetables, Onion-family | 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 | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Quercetin 4'-O-glucoside | Isorhamnetin | human | plasma, urine | host metabolism | <1h | Not Available | <1% | C16H12O7 | 316.058302726 | Publications | |||
Quercetin 4'-O-glucoside | Isorhamnetin 3-O-glucuronide | human | plasma | host-gut microbiota co-metabolite | Not Available | Not Available | Not Available | C22H20O13 | 492.090390704 | Publications | |||
Quercetin 4'-O-glucoside | Quercetin | human | plasma, urine | host-gut microbiota co-metabolite | <1h | 2-5µmol/L | 1-5% | C15H10O7 | 302.042652662 | Publications | |||
Quercetin 4'-O-glucoside | Quercetin 3-O-glucuronide | human | plasma | Not Available | Not Available | Not Available | Not Available | C21H18O13 | 478.07474064 | Publications | |||
Quercetin 4'-O-glucoside | Quercetin 3'-O-glucuronide | human | urine | host-gut microbiota co-metabolite | Not Available | Not Available | Not Available | C21H18O13 | 478.07474064 | Publications | |||
Quercetin 4'-O-glucoside | Tamarixetin | human | plasma | host metabolism | Not Available | Not Available | Not Available | C16H14O7 | 318.073952791 | Publications | |||
Quercetin 4'-O-glucoside | Quercetin diglucuronide | human | plasma (minor) | host-gut microbiota co-metabolite | Not Available | Not Available | Not Available | C27H26O19 | Publications | ||||
Quercetin 4'-O-glucoside | Quercetin glucose glucuronide | human | urine | host metabolism | Not Available | Not Available | Not Available | C27H28O18 | Publications | ||||
Quercetin 4'-O-glucoside | Quercetin sulfo-glucuronide | human | plasma | host-gut microbiota co-metabolite | Not Available | Not Available | Not Available | C21H18O16S | Publications | ||||
Quercetin 4'-O-glucoside | Quercetin 3'-O-sulfate | human | plasma | host metabolism | Not Available | Not Available | Not Available | C15H10O10S | 381.999467696 | Publications | |||
Onion flavonols | Quercetin 4'-O-glucoside | human | plasma, urine | unknown | <1h | Not Available | Not Available | C21H20O12 | 464.095476084 | Publications |
Inter-Individual Variations in Metabolism
Food Phytochemical | Metabolite | Effect | Value |
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