Asparagusic acid
PubChem CID: 16682
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| Compound Synonyms | Asparagusic acid, 2224-02-4, 1,2-DITHIOLANE-4-CARBOXYLIC ACID, dithiolane-4-carboxylic acid, VAD3XV509R, UNII-VAD3XV509R, BRN 0112178, ASPARAGUSIC ACID [MI], PH 800/21, CHEBI:18091, DTXSID00176779, 1,2-Dithiolane-4-carboxylicacid(6CI,7CI,8CI,9CI), PH-800/21, 1,2-DITHIACYCLOPENTANE-4-CARBOXYLIC ACID, 5-19-07-00224 (Beilstein Handbook Reference), Asparagusicacid, [1,2]dithiolane-4-carboxylic acid, MFCD01729684, SCHEMBL2796676, CHEMBL3581910, DTXCID1099270, CS-B0536, 1,2-Dithiolan-4-carbonsA currencyure, AKOS006277672, BS-16096, HY-50730, ARACHIDONIC ACID TRIFLUOROMETHYLKETONE, C01892, D82957, Q312125 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 87.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Deep Smiles | OC=O)CCSSC5 |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Dithiolanes |
| Description | Isolated from asparagus (Asparagus officinalis) [DFC] Asparagusic acid is an organosulfur carboxylic acid present in the vegetable asparagus and may be the metabolic precursor to other odorous thiol compounds. Biosynthetic studies revealed that asparagusic acid is derived from isobutyric acid. [Wikipedia]. Asparagusic acid is found in asparagus and green vegetables. |
| Scaffold Graph Node Level | C1CSSC1 |
| Classyfire Subclass | Dithiolanecarboxylic acids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 98.2 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | dithiolane-4-carboxylic acid |
| Class | Dithiolanes |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.2 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Dithiolanecarboxylic acids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C4H6O2S2 |
| Scaffold Graph Node Bond Level | C1CSSC1 |
| Inchi Key | AYGMEFRECNWRJC-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | 1,2-Dithiolane-4-carboxylic acid, Aacocf3, Arachidonic acid trifluoromethylketone, Asparagusate, Asparagusic acid, 1,2-Dithiolane-4-carboxylate, 1,2-Dithiacyclopentane-4-carboxylic acid, asparagusic acid, asparagusic-acid |
| Substituent Name | 1,2-dithiolane-4-carboxylic acid, 1,2-dithiolane, Organic disulfide, Monocarboxylic acid or derivatives, Carboxylic acid, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic heteromonocyclic compound |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O, CSSC |
| Compound Name | Asparagusic acid |
| Kingdom | Organic compounds |
| Exact Mass | 149.981 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 149.981 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 150.2 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C4H6O2S2/c5-4(6)3-1-7-8-2-3/h3H,1-2H2,(H,5,6) |
| Smiles | C1C(CSS1)C(=O)O |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 1,2-dithiolane-4-carboxylic acids |
- 1. Outgoing r'ship
FOUND_INto/from Asparagus Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all