PhytoHub: Showing entry for Phloretin-2'-xylosyl-glucoside

Phloretin-2'-xylosyl-glucoside

Identification

PhytoHub ID

PHUB001769

Name

Phloretin-2'-xylosyl-glucoside

Systematic Name

Phloretin-2′-(2′′-xylosyl)glucoside

Synonyms

Phloretin-2′-O-(2′′-O-xylosyl)glucoside

CAS Number

Not Available

Average Mass

568.528

Monoisotopic Mass

568.17920571

Chemical Formula

C₂₆H₃₂O₁₄

IUPAC Name

1-(2-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydroxyphenyl)-3-(4-hydroxyphenyl)propan-1-one

InChI Key

ZPVXZDCYCDBKAJ-NCMRLHFPSA-N

InChI Identifier

InChI=1S/C26H32O14/c27-9-17-20(33)22(35)24(40-25-23(36)21(34)18(10-28)38-25)26(39-17)37-16-8-13(30)7-15(32)19(16)14(31)6-3-11-1-4-12(29)5-2-11/h1-2,4-5,7-8,17-18,20-30,32-36H,3,6,9-10H2/t17-,18-,20-,21+,22+,23-,24-,25+,26-/m1/s1

SMILES

OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C(C(=O)CCC3=CC=C(O)C=C3)C(O)=CC(O)=C2)[C@H](O)[C@H]1O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 2.78e+00 g/l
LogS (ALOGPS): -2.31
LogP (ALOGPS): -0.29
Hydrogen Acceptors: 14
Hydrogen Donors: 9
Rotatable Bond Count: 10
Polar Surface Area: 236.05999999999995
Refractivity: 132.30249999999998
Polarizability: 55.09993568140442
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -2.9811434922894904
pKa (strongest acidic): 7.869740079285222
Number of Rings: 4
Rule of Five: No
Bioavailability: No
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: Yes

External Links

No external links

Taxonomy as Food Phytochemical

Family: Polyphenols
Class: Flavonoids
Sub-class: Dihydrochalcones

Spectra from Online Resources

No spectra information available

Food Sources

No food source information available

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
	Phloretin-2'-xylosyl-glucoside		Phloretin-2'-xylosyl-glucoside	human	ileal fluid	unchanged	No data	No data	No data	C₂₆H₃₂O₁₄	568.17920571	Detailed Intervention Studies	Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for Phloretin-2'-xylosyl-glucoside