Spiraeoside
precursor
Showing entry for Spiraeoside
Identification
- PhytoHub ID
- PHUB000727
- Name
- Spiraeoside
- Systematic Name
- Not Available
- Synonyms
- Quercetin 4'-O-glucoside
- CAS Number
- Not Available
- 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
Structure for Spiraeoside
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 |
| PS086901 | ReSpect | N/A Spectrum - 10, [M+H]+ | View Spectra |
| PS086902 | ReSpect | N/A Spectrum - 20, [M+H]+ | View Spectra |
| PS086903 | ReSpect | N/A Spectrum - 30, [M+H]+ | View Spectra |
| PS086904 | ReSpect | N/A Spectrum - 40, [M+H]+ | View Spectra |
| PS086905 | ReSpect | N/A Spectrum - 50, [M+H]+ | View Spectra |
| PS086906 | ReSpect | N/A Spectrum - 60, [M+H]+ | View Spectra |
| PS086907 | ReSpect | N/A Spectrum - 10, [M-H]- | View Spectra |
| PS086908 | ReSpect | N/A Spectrum - 20, [M-H]- | View Spectra |
| PS086909 | ReSpect | N/A Spectrum - 30, [M-H]- | View Spectra |
| PS086910 | ReSpect | N/A Spectrum - 40, [M-H]- | View Spectra |
| PS086911 | ReSpect | N/A Spectrum - 50, [M-H]- | View Spectra |
Spectra from Phytohub
|
Food Sources
No food source information available
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available