Asparagusic acid syn-S-oxide
PubChem CID: 131750887
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| Compound Synonyms | Asparagusic acid syn-S-oxide |
|---|---|
| Topological Polar Surface Area | 98.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | WKCDMZVXQHXDPX-ZMQIUWNVSA-N |
| Rotatable Bond Count | 1.0 |
| Substituent Name | 1,2-dithiolane-4-carboxylic acid, 1,2-dithiolane, Thiodisulfinate, Sulfinyl compound, Monocarboxylic acid or derivatives, Carboxylic acid, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic heteromonocyclic compound |
| Synonyms | Asparagusic acid anti-S-oxide, Asparagusic acid syn-S-oxide |
| Heavy Atom Count | 9.0 |
| Compound Name | Asparagusic acid syn-S-oxide |
| Kingdom | Organic compounds |
| Description | Asparagusic acid syn-s-oxide is a member of the class of compounds known as 1,2-dithiolane-4-carboxylic acids. 1,2-dithiolane-4-carboxylic acids are organic compounds containing a 1,2-dithiolane ring that bears a carboxylic acid group at the 4-position. Asparagusic acid syn-s-oxide is soluble (in water) and a weakly acidic compound (based on its pKa). Asparagusic acid syn-s-oxide can be found in asparagus and green vegetables, which makes asparagusic acid syn-s-oxide a potential biomarker for the consumption of these food products. |
| Exact Mass | 165.976 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 165.976 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 156.0 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 166.2 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4R)-1-oxodithiolane-4-carboxylic acid |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Class | Dithiolanes |
| Inchi | InChI=1S/C4H6O3S2/c5-4(6)3-1-8-9(7)2-3/h3H,1-2H2,(H,5,6)/t3-,9?/m1/s1 |
| Smiles | C1[C@H](CS(=O)S1)C(=O)O |
| Xlogp | -0.8 |
| Superclass | Organoheterocyclic compounds |
| Defined Bond Stereocenter Count | 0.0 |
| Subclass | Dithiolanecarboxylic acids |
| Molecular Formula | C4H6O3S2 |
- 1. Outgoing r'ship
FOUND_INto/from Asparagus Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all