Ellagic acid glucoside
PubChem CID: 91072206
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| Compound Synonyms | ellagic acid glucoside, 6,7,14-trihydroxy-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione, Ellagate glucoside, 6,7,14-trihydroxy-13-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2,9-dioxatetracyclo(6.6.2.04,16.011,15)hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione, ellagic acid hexoside, CHEBI:167702, DTXSID001341720 |
|---|---|
| Topological Polar Surface Area | 213.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 33.0 |
| Description | Ellagic acid glucoside is a member of the class of compounds known as hydrolyzable tannins. Hydrolyzable tannins are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Ellagic acid glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Ellagic acid glucoside can be found in pomegranate and strawberry, which makes ellagic acid glucoside a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 792.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 6,7,14-trihydroxy-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione |
| Prediction Hob | 0.0 |
| Xlogp | -0.7 |
| Molecular Formula | C20H16O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DOPSJTNYZLQUNU-XQKIPRNGSA-N |
| Fcsp3 | 0.3 |
| Logs | -4.933 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.237 |
| Compound Name | Ellagic acid glucoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 464.059 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.059 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 464.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.85616487878788 |
| Inchi | 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 | C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Humifusa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Punica Granatum (Plant) Rel Props:Source_db:cmaup_ingredients