4-Methylsulfonylbutyl glucosinolate
PubChem CID: 9548639
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| Compound Synonyms | Glucoerysolin, CHEBI:5405, Glucopyranose, 1-thio-, 1-(5-(methylsulfonyl)valerohydroximate) NO-(hydrogen sulfate), monopotassium salt, beta-D-, 4-Methylsulfonylbutyl glucosinolate, 1-S-[5-(methylsulfonyl)-N-(sulfonatooxy)pentanimidoyl]-1-thio-beta-D-glucopyranose, 74542-16-8, [(E)-[5-methylsulfonyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylidene]amino] sulfate |
|---|---|
| Topological Polar Surface Area | 245.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 684.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(E)-[5-methylsulfonyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylidene]amino] sulfate |
| Prediction Hob | 0.0 |
| Xlogp | -1.9 |
| Molecular Formula | C12H22NO11S3- |
| Prediction Swissadme | 0.0 |
| Inchi Key | WJMGSLJQEIYHOF-KALKGZTMSA-M |
| Fcsp3 | 0.9166666666666666 |
| Logs | -0.546 |
| Rotatable Bond Count | 9.0 |
| Logd | -1.876 |
| Compound Name | 4-Methylsulfonylbutyl glucosinolate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 452.035 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 452.035 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 452.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -0.8578310000000008 |
| Inchi | InChI=1S/C12H23NO11S3/c1-26(18,19)5-3-2-4-8(13-24-27(20,21)22)25-12-11(17)10(16)9(15)7(6-14)23-12/h7,9-12,14-17H,2-6H2,1H3,(H,20,21,22)/p-1/b13-8+/t7-,9-,10+,11-,12+/m1/s1 |
| Smiles | CS(=O)(=O)CCCC/C(=N\OS(=O)(=O)[O-])/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eruca Vesicaria (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Erysimum Perofskianum (Plant) Rel Props:Source_db:cmaup_ingredients