Identification

PhytoHub ID
PHUB000302
Name
Ellagic acid glucoside
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[C@H]1O[C@@H](OC2=CC3=C4C(OC(=O)C5=CC(O)=C(O)C(OC3=O)=C45)=C2O)[C@H](O)[C@@H](O)[C@H]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
FreewebChemaxon powered

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

Back