4-Methylsulfonyl-3-butenyl glucosinolate
PubChem CID: 157009783
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| Compound Synonyms | 4-Methylsulfonyl-3-butenyl glucosinolate |
|---|---|
| Topological Polar Surface Area | 242.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Inchi Key | ONOWOZMQDNLNKF-RRCWQWNXSA-N |
| Rotatable Bond Count | 9.0 |
| Heavy Atom Count | 27.0 |
| Compound Name | 4-Methylsulfonyl-3-butenyl glucosinolate |
| Description | 4-methylsulfonyl-3-butenyl glucosinolate is a member of the class of compounds known as alkylglucosinolates. Alkylglucosinolates are organic compounds containing a glucosinolate moiety that carries an alkyl chain. 4-methylsulfonyl-3-butenyl glucosinolate is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). 4-methylsulfonyl-3-butenyl glucosinolate can be found in radish, which makes 4-methylsulfonyl-3-butenyl glucosinolate a potential biomarker for the consumption of this food product. |
| Exact Mass | 451.028 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 451.028 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 738.0 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 451.5 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E,1E)-5-methylsulfonyl-N-sulfooxypent-4-enimidothioate |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Inchi | InChI=1S/C12H21NO11S3/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/h3,5,7,9-12,14-17H,2,4,6H2,1H3,(H,20,21,22)/b5-3+,13-8+/t7-,9-,10+,11-,12?/m1/s1 |
| Smiles | CS(=O)(=O)/C=C/CC/C(=N\OS(=O)(=O)O)/SC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| Xlogp | -1.9 |
| Defined Bond Stereocenter Count | 2.0 |
| Molecular Formula | C12H21NO11S3 |
- 1. Outgoing r'ship
FOUND_INto/from Raphanus Sativus (Plant) Rel Props:Source_db:fooddb_chem_all