1-S-[4-(methylsulfonyl)-N-(sulfonatooxy)butanimidoyl]-1-thio-beta-D-glucopyranose
PubChem CID: 9548643
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| Compound Synonyms | Glucocheirolin, 3-Methylsufonylpropyl glucosinolate, 1-S-[4-(methylsulfonyl)-N-(sulfonatooxy)butanimidoyl]-1-thio-beta-D-glucopyranose, CHEBI:5400 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 245.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Inchi Key | OFKKQTQFWWIRBD-BZVDQRPCSA-M |
| Fcsp3 | 0.9090909090909092 |
| Rotatable Bond Count | 8.0 |
| Heavy Atom Count | 26.0 |
| Compound Name | 1-S-[4-(methylsulfonyl)-N-(sulfonatooxy)butanimidoyl]-1-thio-beta-D-glucopyranose |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 438.02 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 438.02 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 668.0 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 438.5 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(E)-[4-methylsulfonyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbutylidene]amino] sulfate |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 0.0 |
| Esol | -0.6163636000000008 |
| Inchi | InChI=1S/C11H21NO11S3/c1-25(17,18)4-2-3-7(12-23-26(19,20)21)24-11-10(16)9(15)8(14)6(5-13)22-11/h6,8-11,13-16H,2-5H2,1H3,(H,19,20,21)/p-1/b12-7+/t6-,8-,9+,10-,11+/m1/s1 |
| Smiles | CS(=O)(=O)CCC/C(=N\OS(=O)(=O)[O-])/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| Xlogp | -2.2 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C11H20NO11S3- |
- 1. Outgoing r'ship
FOUND_INto/from Armoracia Rusticana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Isatis Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients