Theasaponin E3
PubChem CID: 876315
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Theasaponin E3 |
|---|---|
| Topological Polar Surface Area | 98.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | FNBGTIABOVYVKH-ZDUSSCGKSA-N |
| Rotatable Bond Count | 1.0 |
| Synonyms | (+)-Theasaponin E3 |
| Heavy Atom Count | 21.0 |
| Compound Name | Theasaponin E3 |
| Description | Theasaponin e3 is a member of the class of compounds known as quinazolines. Quinazolines are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring. Theasaponin e3 is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Theasaponin e3 can be found in tea, which makes theasaponin e3 a potential biomarker for the consumption of this food product. |
| Exact Mass | 285.075 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 285.075 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 425.0 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 285.25 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-3-hydroxy-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C14H11N3O4/c18-14-9-5-1-3-7-11(9)15-13(16(14)19)10-6-2-4-8-12(10)17(20)21/h1-8,13,15,19H/t13-/m0/s1 |
| Smiles | C1=CC=C(C(=C1)[C@H]2NC3=CC=CC=C3C(=O)N2O)[N+](=O)[O-] |
| Xlogp | 2.1 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C14H11N3O4 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all