Ellagic acid acetyl-xyloside
PubChem CID: 101757027
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| Compound Synonyms | Ellagic acid acetyl-xyloside, DTXSID901341727 |
|---|---|
| Topological Polar Surface Area | 199.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 34.0 |
| Description | Ellagic acid acetyl-xyloside 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 acetyl-xyloside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Ellagic acid acetyl-xyloside can be found in red raspberry, which makes ellagic acid acetyl-xyloside a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 849.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(3R,4R,5R,6S)-4,5-dihydroxy-6-[(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]oxan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Class | Tannins |
| Xlogp | -0.1 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Hydrolyzable tannins |
| Molecular Formula | C21H16O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HRUPKKAITRRGMV-ZMMKYTMGSA-N |
| Fcsp3 | 0.2857142857142857 |
| Rotatable Bond Count | 4.0 |
| Synonyms | 4-Acetyl-xylosyl-ellagic acid, Ellagic acid 4-(4''-acetyl)-a-D-xylopyranoside, Ellagate acetyl-xyloside |
| Compound Name | Ellagic acid acetyl-xyloside |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 476.059 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 476.059 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 476.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -4.257280494117648 |
| Inchi | InChI=1S/C21H16O13/c1-5(22)31-10-4-30-21(16(27)14(10)25)32-9-3-7-12-11-6(19(28)34-18(12)15(9)26)2-8(23)13(24)17(11)33-20(7)29/h2-3,10,14,16,21,23-27H,4H2,1H3/t10-,14+,16-,21+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)OC2=C(C3=C4C(=C2)C(=O)OC5=C4C(=CC(=C5O)O)C(=O)O3)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