Ellagic acid 2-rhamnoside
PubChem CID: 67126095
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| Compound Synonyms | Ellagic acid 2-rhamnoside, SCHEMBL1699342 |
|---|---|
| Topological Polar Surface Area | 192.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Inchi Key | NLOYJHDXNPMFKW-UHFFFAOYSA-N |
| Rotatable Bond Count | 2.0 |
| Synonyms | Ellagic acid 2-O-a-L-rhamnopyranoside, Ellagic acid 2-rhamnoside, Eschweilenol C |
| Heavy Atom Count | 32.0 |
| Compound Name | Ellagic acid 2-rhamnoside |
| Description | Ellagic acid 2-rhamnoside 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 2-rhamnoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Ellagic acid 2-rhamnoside can be found in pomegranate, which makes ellagic acid 2-rhamnoside a potential biomarker for the consumption of this food product. |
| Exact Mass | 448.064 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.064 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 776.0 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 448.3 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6,7,14-trihydroxy-13-(3,4,5-trihydroxy-6-methyloxan-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 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C20H16O12/c1-4-11(22)14(25)15(26)20(29-4)30-8-3-6-10-9-5(18(27)32-17(10)13(8)24)2-7(21)12(23)16(9)31-19(6)28/h2-4,11,14-15,20-26H,1H3 |
| Smiles | CC1C(C(C(C(O1)OC2=C(C3=C4C(=C2)C(=O)OC5=C4C(=CC(=C5O)O)C(=O)O3)O)O)O)O |
| Xlogp | -0.2 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C20H16O12 |
- 1. Outgoing r'ship
FOUND_INto/from Punica Granatum (Plant) Rel Props:Source_db:fooddb_chem_all