Identification

PhytoHub ID
PHUB000302
Name
Ellagic acid glucoside
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
464.335
Monoisotopic Mass
464.059090575
Chemical Formula
C20H16O13
IUPAC Name
7,13,14-trihydroxy-6-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione
InChI Key
DOPSJTNYZLQUNU-GKFBVJRCSA-N
InChI Identifier
InChI=1S/C20H16O13/c21-3-8-12(24)14(26)15(27)20(31-8)30-7-2-5-10-9-4(18(28)33-17(10)13(7)25)1-6(22)11(23)16(9)32-19(5)29/h1-2,8,12,14-15,20-27H,3H2/t8-,12+,14+,15-,20-/m1/s1
SMILES
OC[[email protected]]1O[[email protected]@H](OC2=CC3=C4C(OC(=O)C5=CC(O)=C(O)C(OC3=O)=C45)=C2O)[[email protected]](O)[[email protected]@H](O)[[email protected]]1O
Structure

Calculated Properties

Solubility (ALOGPS)
4.74e+00 g/l
LogS (ALOGPS)
-1.99
LogP (ALOGPS)
0.17
Hydrogen Acceptors
11
Hydrogen Donors
7
Rotatable Bond Count
3
Polar Surface Area
212.67
Refractivity
102.752
Polarizability
41.745995662950186
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-2.9810923549502286
pKa (strongest acidic)
5.829438486013739
Number of Rings
5
Rule of Five
No
Bioavailability
No
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy

Family
Polyphenols
Class
Phenolic acids
Sub-class
Hydroxybenzoic acids

Spectra

No spectra information available

Food Sources

NameGroup
Pomegranate juiceBeverages, Non-alcoholic PublicationsShow
StrawberryFruit, Berries PublicationsShow

Metabolism

No metabolism information available

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