Theasaponin F2
PubChem CID: 5282117
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| Compound Synonyms | Theasaponin F2 |
|---|---|
| Topological Polar Surface Area | 152.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Inchi Key | OVIPDYYHLHEFDF-PQMHYQBVSA-N |
| Rotatable Bond Count | 4.0 |
| Synonyms | (+)-Theasaponin F2, 2-Hexanoyl-1,3,6,8-tetrahydroxy-anthraquinone, 2-Hexanoyl-1,3,6,8-tetrahydroxyanthraquinone, 9,10-Anthracenedione, 1,3,6,8-tetrahydroxy-2-(1-oxohexyl)-, Anthraquinone, 2-hexanoyl-1,3,6,8-tetrahydroxy-, Norsolorinic acid, Tetracenomycin F2 |
| Heavy Atom Count | 28.0 |
| Compound Name | Theasaponin F2 |
| Description | Theasaponin f2 is a member of the class of compounds known as anthracenes. Anthracenes are organic compounds containing a system of three linearly fused benzene rings. Theasaponin f2 is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Theasaponin f2 can be found in tea, which makes theasaponin f2 a potential biomarker for the consumption of this food product. |
| Exact Mass | 384.085 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.085 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 686.0 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 384.3 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (Z)-4-(3-acetyl-4,5,7-trihydroxy-10-oxo-9H-anthracen-2-yl)-3-hydroxybut-3-enoic acid |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C20H16O8/c1-8(21)16-10(4-13(23)7-15(25)26)2-9-3-11-5-12(22)6-14(24)17(11)20(28)18(9)19(16)27/h2,4-6,22-24,27H,3,7H2,1H3,(H,25,26)/b13-4- |
| Smiles | CC(=O)C1=C(C=C2CC3=C(C(=CC(=C3)O)O)C(=O)C2=C1O)/C=C(/CC(=O)O)\O |
| Xlogp | 2.1 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C20H16O8 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all