Dihydroasparagusic acid
PubChem CID: 440312
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| Compound Synonyms | 7634-96-0, 3-Sulfanyl-2-(sulfanylmethyl)propanoic acid, Dihydroasparagusic acid, 3-mercapto-2-(mercaptomethyl)propanoic acid, Propionic acid, 3-mercapto-2-(mercaptomethyl)-, 1,3-dimercapto-2-carboxypropane, 3-mercapto-2-mercaptomethylpropanoic acid, Propanoic acid, 3-mercapto-2-(mercaptomethyl)-, B9JNH9G488, 3-Mercapto-2-[mercaptomethyl]propionic acid, b,b'-Dimercaptoisobutyric acid, CHEBI:17919, 3-Mercapto-2-mercaptomethylpropanoate, beta,beta'-Dimercaptoisobutyric acid, 3-Mercapto-2-(mercaptomethyl)propionic Acid, 3-mercapto-2-(mercaptomethyl)-propanoic acid, .BETA.,.BETA.'-DIMERCAPTOISOBUTYRIC ACID, Asparagusic acid, dihydro-, Dihydroasparagusic acid, beta,beta'-Dimercaptoisobutyric acid, UNII-B9JNH9G488, SCHEMBL350816, KRHAHEQEKNJCSD-UHFFFAOYSA-N, DTXSID401313725, CS-M3522, AKOS037650625, CS-15083, 3-mercapto-2-(mercaptomethyl)propanoicacid, 3-mercapto-2-(mercapto-methyl)-propionic acid, 3-Sulfanyl-2-(sulfanylmethyl)propanoic acid #, C04371, C13040, Q27102722, Asparagusic acid, dihydro-, Dihydroasparagusic acid, ,'-Dimercaptoisobutyric acid |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 39.3 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Deep Smiles | SCCC=O)O))CS |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Description | Isolated from asparagus Asparagus officinalis. Dihydroasparagusic acid is found in asparagus and green vegetables. |
| Classyfire Subclass | Carboxylic acids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 80.1 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-sulfanyl-2-(sulfanylmethyl)propanoic acid |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 0.3 |
| Superclass | Organic acids and derivatives |
| Subclass | Carboxylic acids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C4H8O2S2 |
| Inchi Key | KRHAHEQEKNJCSD-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Synonyms | 3-Mercapto-2-(mercaptomethyl)-propanoic acid, 3-Mercapto-2-[mercaptomethyl]propionic acid, 3-Mercapto-2-mercaptomethylpropanoate, 3-mercapto-2-mercaptomethylpropanoic Acid, 3-Sulfanyl-2-(sulfanylmethyl)propanoic acid, b,b'-Dimercaptoisobutyric acid, Dihydroasparagusic acid, Propanoic acid, 3-mercapto-2-(mercaptomethyl)-, 3-Mercapto-2-mercaptomethylpropanoic acid, Dihydroasparagusate, 3-mercapto-2-(Mercaptomethyl)-propanoic acid, 3-mercapto-2-[Mercaptomethyl]propionic acid, b,B'-dimercaptoisobutyric acid, dihydroasparagusic acid |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O, CS |
| Compound Name | Dihydroasparagusic acid |
| Kingdom | Organic compounds |
| Exact Mass | 151.997 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 151.997 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 152.2 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C4H8O2S2/c5-4(6)3(1-7)2-8/h3,7-8H,1-2H2,(H,5,6) |
| Smiles | C(C(CS)C(=O)O)S |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Carboxylic acids |
- 1. Outgoing r'ship
FOUND_INto/from Asparagus Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all