Kaempferol 3-O-(2''-rhamnosyl-galactoside) 7-O-rhamnoside
precursor
Showing entry for Kaempferol 3-O-(2''-rhamnosyl-galactoside) 7-O-rhamnoside
Identification
- PhytoHub ID
- PHUB000676
- Name
- Kaempferol 3-O-(2''-rhamnosyl-galactoside) 7-O-rhamnoside
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 740.664
- Monoisotopic Mass
- 740.216379068
- Chemical Formula
- C33H40O19
- IUPAC Name
- 3-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one
- InChI Key
- DDELFAUOHDSZJL-KINVIYQBSA-N
- InChI Identifier
InChI=1S/C33H40O19/c1-10-19(37)23(41)26(44)31(46-10)48-14-7-15(36)18-16(8-14)49-28(12-3-5-13(35)6-4-12)29(22(18)40)51-33-30(25(43)21(39)17(9-34)50-33)52-32-27(45)24(42)20(38)11(2)47-32/h3-8,10-11,17,19-21,23-27,30-39,41-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21-,23+,24+,25-,26+,27+,30+,31-,32-,33-/m0/s1
- SMILES
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2OC2=C(OC3=CC(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
- Structure
Structure for Kaempferol 3-O-(2''-rhamnosyl-galactoside) 7-O-rhamnoside
Calculated Properties
- Solubility (ALOGPS)
- 6.09e+00 g/l
- LogS (ALOGPS)
- -2.09
- LogP (ALOGPS)
- -0.26
- Hydrogen Acceptors
- 19
- Hydrogen Donors
- 11
- Rotatable Bond Count
- 8
- Polar Surface Area
- 304.21
- Refractivity
- 168.7649
- Polarizability
- 70.97805493894028
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.6486922489573996
- pKa (strongest acidic)
- 7.083348629193729
- Number of Rings
- 6
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- Yes
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Flavonols
Spectra from Online Resources
| Record ID | Source | Description | View |
|---|---|---|---|
| PR100959 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified | View Spectra |
| PR100960 | MassBank | LC-ESI-QTOF Spectrum - 30 V, unspecified | View Spectra |
| PR100994 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified | View Spectra |
| PR100995 | MassBank | LC-ESI-QTOF Spectrum - 30 V, unspecified | View Spectra |
| PR101017 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified | View Spectra |
| PR101051 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified | 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