PhytoHub: Showing entry for Phloretin 2'-xyloglucoside

Phloretin 2'-xyloglucoside

Identification

PhytoHub ID

PHUB001456

Name

Phloretin 2'-xyloglucoside

Systematic Name

Phloretin 2′-xyloglucoside

Synonyms

Phloretin 2′-O-xyloglucoside
Phloretin-2'-xylosyl-glucoside
Phloretin-2′-(2′′-xylosyl)glucoside
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 Phytohub

	Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Food Sources

Name	Group
Apple	Fruit, Pomes	Publications	Show
Apple cider	Beverages, Alcoholic	Publications	Show
Apple juice	Beverages, Non-alcoholic	Publications	Show

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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Showing entry for Phloretin 2'-xyloglucoside