Identification

PhytoHub ID
PHUB000690
Name
Kaempferol 3-O-xylosyl-rutinoside
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,5S,6R)-6-({[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
InChI Key
UYVBMGULWGRDQT-VLYLGZBPSA-N
InChI Identifier
InChI=1S/C33H40O19/c1-10-19(37)23(41)25(43)32(48-10)51-29-20(38)11(2)47-31(27(29)45)46-9-17-21(39)24(42)26(44)33(50-17)52-30-22(40)18-15(36)7-14(35)8-16(18)49-28(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-27,29,31-39,41-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21+,23+,24-,25+,26+,27+,29+,31+,32-,33-/m0/s1
SMILES
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](OC[C@H]3O[C@@H](OC4=C(OC5=CC(O)=CC(O)=C5C4=O)C4=CC=C(O)C=C4)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
Structure

Calculated Properties

Solubility (ALOGPS)
6.09e+00 g/l
LogS (ALOGPS)
-2.08
LogP (ALOGPS)
-0.12
Hydrogen Acceptors
19
Hydrogen Donors
11
Rotatable Bond Count
8
Polar Surface Area
304.21
Refractivity
169.0338
Polarizability
71.23760216537292
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.676505494640661
pKa (strongest acidic)
6.37234753016903
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 IDSourceDescriptionView
PR100957MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100958MassBankLC-ESI-QTOF Spectrum - 30 V, unspecifiedView Spectra
PR101016MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra

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

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