Ellagic acid arabinoside
PubChem CID: 101757026
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| Compound Synonyms | Ellagic acid arabinoside, Ellagic acid 4-O-, A-L-arabinopyranoside, 624739-20-4, 6,7,14-trihydroxy-13-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-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, 6,7,14-trihydroxy-13-((2S,3R,4S,5S)-3,4,5-trihydroxyoxan-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 arabinoside, DTXSID401341722, HY-N12351, Ellagic acid 4-O-alpha-L-arabinopyranoside, CS-0898866 |
|---|---|
| Topological Polar Surface Area | 192.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 31.0 |
| Description | Ellagic acid arabinoside 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 arabinoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Ellagic acid arabinoside can be found in red raspberry, which makes ellagic acid arabinoside a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 745.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 6,7,14-trihydroxy-13-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-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 |
| Class | Tannins |
| Xlogp | -0.6 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Hydrolyzable tannins |
| Molecular Formula | C19H14O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KNURQRIPZJJYQO-FYZLSVPNSA-N |
| Fcsp3 | 0.2631578947368421 |
| Rotatable Bond Count | 2.0 |
| Synonyms | 4-Arabinosyl-ellagic acid, Ellagic acid 4-a-L-arabinofuranoside, Ellagate arabinoside |
| Compound Name | Ellagic acid arabinoside |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 434.049 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.049 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 434.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -3.796951283870968 |
| Inchi | InChI=1S/C19H14O12/c20-6-1-4-9-10-5(18(27)30-15(9)12(6)23)2-8(13(24)16(10)31-17(4)26)29-19-14(25)11(22)7(21)3-28-19/h1-2,7,11,14,19-25H,3H2/t7-,11-,14+,19-/m0/s1 |
| Smiles | C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C3=C4C(=C2)C(=O)OC5=C4C(=CC(=C5O)O)C(=O)O3)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Hydrolyzable tannins |
- 1. Outgoing r'ship
FOUND_INto/from Rubus Idaeus (Plant) Rel Props:Source_db:cmaup_ingredients