[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-4-methylsulfinyl-N-sulfooxybutanimidothioate
PubChem CID: 15560239
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| Compound Synonyms | Glucoiberin, 554-88-1 |
|---|---|
| Topological Polar Surface Area | 236.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 25.0 |
| Description | Isolated from seeds of Brassica oleracea and other crucifers. Glucoiberin is found in many foods, some of which are white cabbage, cabbage, broccoli, and brussel sprouts. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 577.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-4-methylsulfinyl-N-sulfooxybutanimidothioate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -2.4 |
| Is Pains | False |
| Molecular Formula | C11H21NO10S3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PHYYADMVYQURSX-KPKJPENVSA-N |
| Fcsp3 | 0.9090909090909092 |
| Rotatable Bond Count | 9.0 |
| Synonyms | 3-(Methylsulfinyl)propyl glucosinolate, Glucoiberin |
| Compound Name | [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-4-methylsulfinyl-N-sulfooxybutanimidothioate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 423.033 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 423.033 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 423.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -0.34071940000000045 |
| Inchi | InChI=1S/C11H21NO10S3/c1-24(17)4-2-3-7(12-22-25(18,19)20)23-11-10(16)9(15)8(14)6(5-13)21-11/h6,8-11,13-16H,2-5H2,1H3,(H,18,19,20)/b12-7+ |
| Smiles | CS(=O)CCC/C(=N\OS(=O)(=O)O)/SC1C(C(C(C(O1)CO)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 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:cmaup_ingredients;fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Brassica Rapa (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Capparis Spinosa (Plant) Rel Props:Source_db:fooddb_chem_all