3-Methylpentyl glucosinolate
PubChem CID: 131751970
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| Compound Synonyms | 3-Methylpentyl glucosinolate, CHEBI:187253, 1-Thio-b-D-glucopyranose 1-[4-methyl-N-(sulfooxy)hexanimidate], [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-4-methyl-N-sulooxyhexanimidothioate |
|---|---|
| Topological Polar Surface Area | 200.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Inchi Key | ISQHSPNQOCVWOY-NTEUORMPSA-N |
| Rotatable Bond Count | 9.0 |
| Synonyms | 1-Thio-b-D-glucopyranose 1-[4-methyl-N-(sulfooxy)hexanimidate] |
| Heavy Atom Count | 25.0 |
| Compound Name | 3-Methylpentyl glucosinolate |
| Description | Constituent of Raphanus sativus (radish) and Wasabia japonica (Japanese horseradish). 3-Methylpentyl glucosinolate is found in many foods, some of which are brassicas, wasabi, radish, and root vegetables. |
| Exact Mass | 403.097 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 403.097 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 536.0 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 403.5 |
| Database Name | 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)-4-methyl-N-sulfooxyhexanimidothioate |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C13H25NO9S2/c1-3-7(2)4-5-9(14-23-25(19,20)21)24-13-12(18)11(17)10(16)8(6-15)22-13/h7-8,10-13,15-18H,3-6H2,1-2H3,(H,19,20,21)/b14-9+ |
| Smiles | CCC(C)CC/C(=N\OS(=O)(=O)O)/SC1C(C(C(C(O1)CO)O)O)O |
| Xlogp | 0.4 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C13H25NO9S2 |
- 1. Outgoing r'ship
FOUND_INto/from Raphanus Sativus (Plant) Rel Props:Source_db:fooddb_chem_all