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

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

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Flavonoids
Sub-class
Miscellaneous flavonoids

Spectra from Online Resources

No spectra information available

Food Sources

NameGroup
SpinachVegetables, Leaf vegetables PublicationsShow

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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