PhytoHub: Showing entry for Axillarin-4'-O-glucuronide

Axillarin-4'-O-glucuronide

Identification

PhytoHub ID

PHUB002572

Name

Axillarin-4'-O-glucuronide

Systematic Name

Not Available

Synonyms

3',4',5,7-Tetrahydroxy-3,6-dimethoxyflavone
4'-O-β-D-Glucuronopyranoside
Axillarin 4'-glucuronide
Spinatoside

CAS Number

65039-74-9

Average Mass

522.415

Monoisotopic Mass

522.100955388

Chemical Formula

C₂₃H₂₂O₁₄

IUPAC Name

Not Available

InChI Key

YIDAQAJEKNRLJS-QJAHINBCSA-N

InChI Identifier

InChI=1S/C23H22O14/c1-33-19-9(25)6-11-12(13(19)26)14(27)20(34-2)18(35-11)7-3-4-10(8(24)5-7)36-23-17(30)15(28)16(29)21(37-23)22(31)32/h3-6,15-17,21,23-26,28-30H,1-2H3,(H,31,32)/t15-,16-,17+,21-,23+/m0/s1

SMILES

O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(O)C=C(C=C2)C=3OC4=C(C(=O)C3OC)C(O)=C(OC)C(O)=C4)C(O)=O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.32e+00 g/l
LogS (ALOGPS): -2.60
LogP (ALOGPS): 1.48
Hydrogen Acceptors: 14
Hydrogen Donors: 7
Rotatable Bond Count: 6
Polar Surface Area: 221.89999999999998
Refractivity: Not Available
Polarizability: Not Available
Formal Charge: Not Available
Physiological Charge: Not Available
pKa (strongest basic): -3.686827975281591
pKa (strongest acidic): 2.972222395546826
Number of Rings: Not Available
Rule of Five: No
Bioavailability: No
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

External Links

No external links

Taxonomy as Food Phytochemical

Family: Polyphenols
Class: Flavonoids
Sub-class: Miscellaneous flavonoids

Spectra from Phytohub

	Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Food Sources

	Name	Group
	Spinach	Vegetables, Leaf vegetables	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 Axillarin-4'-O-glucuronide