(Methylsulfanyl)butyl glucosinolate
PubChem CID: 15560213
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| Compound Synonyms | (Methylsulfanyl)butyl glucosinolate, 4-methylthiobutyl glucosinolate |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 225.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Inchi Key | GKUMMDFLKGFCKH-MDWZMJQESA-N |
| Fcsp3 | 0.9166666666666666 |
| Rotatable Bond Count | 10.0 |
| Synonyms | 1-Thio-b-D-glucopyranose 1-[5-(methylthio)-N-(sulfooxy)pentanimidate], 9CI, 4-Methylthiobutyl glucosinolate, Glucoerucin |
| Heavy Atom Count | 25.0 |
| Compound Name | (Methylsulfanyl)butyl glucosinolate |
| Description | Isolated from seeds of salad rocket (Eruca sativa) and Brussels sprouts (Brassica oleracea variety gemmifera). Glucoerucin is found in many foods, some of which are brussel sprouts, turnip, brassicas, and common cabbage. |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 421.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 421.053 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 524.0 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 421.5 |
| Database Name | cmaup_ingredients;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)-5-methylsulfanyl-N-sulfooxypentanimidothioate |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 0.0 |
| Esol | -1.4720930000000005 |
| Inchi | InChI=1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/b13-8+ |
| Smiles | CSCCCC/C(=N\OS(=O)(=O)O)/SC1C(C(C(C(O1)CO)O)O)O |
| Xlogp | -0.5 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C12H23NO9S3 |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Campestris (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 Eruca Sativa (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Sinapis Alba (Plant) Rel Props:Source_db:fooddb_chem_all