(2S)-2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate
PubChem CID: 54681543
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 130.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC1 |
| Deep Smiles | [O-]C[C@@H]COC=O)C=C5O))O)))))O.OCC[N+]C)C)C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Organonitrogen compounds |
| Description | Choline ascorbate is also known as choline ascorbic acid. Choline ascorbate is slightly soluble (in water) and a weakly acidic compound (based on its pKa). Choline ascorbate can be found in wild celery, which makes choline ascorbate a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | OC1CCCO1 |
| Classyfire Subclass | Quaternary ammonium salts |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 279.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate, 2-hydroxyethyl(trimethyl)azanium |
| Class | Organonitrogen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic nitrogen compounds |
| Superclass | Organic nitrogen compounds |
| Subclass | Quaternary ammonium salts |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H21NO7 |
| Scaffold Graph Node Bond Level | O=C1C=CCO1 |
| Inchi Key | FSJVVVCZSRCTBM-HXPAKLQESA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | (2-Hydroxyethyl)trimethylazanium (2S)-2-(3,4-dihydroxy-5-oxo-2,5-dihydrofuran-2-yl)-2-hydroxyethan-1-olic acid, Choline ascorbic acid, choline ascorbate |
| Esol Class | Very soluble |
| Functional Groups | CO, C[N+](C)(C)C, C[O-], O=C1OCC(O)=C1O |
| Compound Name | (2S)-2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethanolate, 2-hydroxyethyl(trimethyl)azanium |
| Kingdom | Organic compounds |
| Exact Mass | 279.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 279.132 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 279.29 |
| Gi Absorption | False |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C6H7O6.C5H14NO/c7-1-2(8)5-3(9)4(10)6(11)12-5, 1-6(2,3)4-5-7/h2,5,8-10H,1H2, 7H,4-5H2,1-3H3/q-1, +1/t2-,5?, /m0./s1 |
| Smiles | C[N+](C)(C)CCO.C([C@@H](C1C(=C(C(=O)O1)O)O)O)[O-] |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Cholines |
- 1. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Source_db:fooddb_chem_all