precursor

Showing entry for Ellagic acid glucoside

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
MOLSDFPDBSMILESInChI

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
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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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