beta-d-glucopyranose, 1-thio-, 1-(n-(sulfooxy)ethanimidate), monopotassium salt
PubChem CID: 9573942
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| Compound Synonyms | EINECS 239-661-7, NSC 407274, Glucocapparin, beta-D-glucopyranose, 1-thio-, 1-[N-(sulfooxy)ethanimidate], monopotassium salt, 15592-33-3, Methyl glucosinolate, beta-d-Glucopyranose, 1-thio-, 1-(N-(sulfooxy)ethanimidate), monopotassium salt, GLUCOCAPPARIN, POTASSIUM SALT, NSC407274, AKOS040735694, NSC-407274, 1-Thio-b-D-glucopyranose 1-[N-(sulfooxy)ethanimidate], 9CI, {[(E)-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene)amino]oxy}sulfonic acid, 239-661-7 |
|---|---|
| Topological Polar Surface Area | 200.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 20.0 |
| Description | A mustard oil glycoside widely distributed in the Capparidaceae. Methyl glucosinolate is found in many foods, some of which are radish, capers, wasabi, and cauliflower. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 447.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-sulfooxyethanimidothioate |
| Nih Violation | False |
| Class | Organooxygen compounds |
| Xlogp | -1.8 |
| Superclass | Organic oxygen compounds |
| Is Pains | False |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Molecular Formula | C8H15NO9S2 |
| Inchi Key | UBTOEGCOMHAXGV-YCRREMRBSA-N |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Synonyms | 1-Thio-b-D-glucopyranose 1-[N-(sulfooxy)ethanimidate], 9CI, Glucocapparin, Methyl glucosinolic acid, 1-thio-b-D-Glucopyranose 1-[N-(sulfooxy)ethanimidate], 9ci, {[(e)-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene)amino]oxy}sulfonate, {[(e)-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}ethylidene)amino]oxy}sulphonate, {[(e)-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}ethylidene)amino]oxy}sulphonic acid, Methylglucosinolate |
| Compound Name | beta-d-glucopyranose, 1-thio-, 1-(n-(sulfooxy)ethanimidate), monopotassium salt |
| Kingdom | Organic compounds |
| Exact Mass | 333.019 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 333.019 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 333.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Inchi | InChI=1S/C8H15NO9S2/c1-3(9-18-20(14,15)16)19-8-7(13)6(12)5(11)4(2-10)17-8/h4-8,10-13H,2H2,1H3,(H,14,15,16)/b9-3+ |
| Smiles | C/C(=N\OS(=O)(=O)O)/SC1C(C(C(C(O1)CO)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Alkylglucosinolates |
- 1. Outgoing r'ship
FOUND_INto/from Armoracia Rusticana (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Capparis Spinosa (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Raphanus Sativus (Plant) Rel Props:Source_db:fooddb_chem_all