PhytoHub: Showing entry for Trilobatin

Trilobatin

Identification

PhytoHub ID

PHUB001741

Name

Trilobatin

Systematic Name

Not Available

Synonyms

p-Phloridzin
p-Phlorizin
phloretin 4'-glucoside

CAS Number

4192-90-9

Average Mass

422.386

Monoisotopic Mass

422.121296908

Chemical Formula

C₂₀H₂₂O₁₀

IUPAC Name

1-(2,6-dihydroxy-4-{[(2R,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy}phenyl)-3-(4-hydroxyphenyl)propan-1-one

InChI Key

HNSCHTXMUKISFH-UHZRXMQZSA-N

InChI Identifier

InChI=1S/C20H22O10/c21-10-4-1-9(2-5-10)3-6-12(22)15-13(23)7-11(8-14(15)24)29-20-18(27)16(25)17(26)19(28)30-20/h1-2,4-5,7-8,16-21,23-28H,3,6H2/t16-,17-,18+,19-,20+/m0/s1

SMILES

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

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.51e+00 g/l
LogS (ALOGPS): -2.45
LogP (ALOGPS): 0.57
Hydrogen Acceptors: 10
Hydrogen Donors: 7
Rotatable Bond Count: 6
Polar Surface Area: 177.14
Refractivity: 100.9191
Polarizability: 41.32320001431223
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -3.711791025098537
pKa (strongest acidic): 8.747677602811091
Number of Rings: 3
Rule of Five: No
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: Yes

External Links

PubChem: 6451798

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
	Strawberry	Fruit, Berries	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 Trilobatin