(Methylsulfanyl)butyl glucosinolate
PubChem CID: 15560213
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| Compound Synonyms | (Methylsulfanyl)butyl glucosinolate, 4-methylthiobutyl glucosinolate |
|---|---|
| Topological Polar Surface Area | 225.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 25.0 |
| 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. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 524.0 |
| 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)-5-methylsulfanyl-N-sulfooxypentanimidothioate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -0.5 |
| Is Pains | False |
| Molecular Formula | C12H23NO9S3 |
| Prediction Swissadme | 0.0 |
| 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 |
| Compound Name | (Methylsulfanyl)butyl glucosinolate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 421.053 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 421.053 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 421.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| 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 |
| Defined Bond Stereocenter Count | 1.0 |
- 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