[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-4-methylsulfanyl-N-sulfooxybutanimidothioate
PubChem CID: 15560240
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| Compound Synonyms | 3-METHYLTHIOPROPYL-GLUCOSINOLATE |
|---|---|
| Topological Polar Surface Area | 225.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Inchi Key | ZCZCVJVUJGULMO-KPKJPENVSA-N |
| Rotatable Bond Count | 9.0 |
| Synonyms | 1-Thio-b-D-glucopyranose 1-[4-(methythio)-N-(sulfooxy)butanimidate], 9CI, Glucoiberverin, Glucoibervirin |
| Heavy Atom Count | 24.0 |
| Compound Name | [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-4-methylsulfanyl-N-sulfooxybutanimidothioate |
| Description | Glucoibervirin is a member of the class of compounds known as alkylglucosinolates. Alkylglucosinolates are organic compounds containing a glucosinolate moiety that carries an alkyl chain. Glucoibervirin is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). Glucoibervirin can be found in a number of food items such as rocket salad (sspecies), chinese mustard, kohlrabi, and chinese cabbage, which makes glucoibervirin a potential biomarker for the consumption of these food products. |
| Exact Mass | 407.038 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 407.038 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 509.0 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 407.5 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-4-methylsulfanyl-N-sulfooxybutanimidothioate |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/b12-7+ |
| Smiles | CSCCC/C(=N\OS(=O)(=O)O)/SC1C(C(C(C(O1)CO)O)O)O |
| Xlogp | -0.9 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C11H21NO9S3 |
- 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 Juncea (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Brassica Rapa (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Eruca Sativa (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Sinapis Alba (Plant) Rel Props:Source_db:fooddb_chem_all