2-Hydroxyethyl glucosinolate
PubChem CID: 157009782
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 2-Hydroxyethyl glucosinolate |
|---|---|
| Topological Polar Surface Area | 220.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Inchi Key | RFCSADBEYPEEKD-XLKLPJSCSA-N |
| Rotatable Bond Count | 7.0 |
| Heavy Atom Count | 22.0 |
| Compound Name | 2-Hydroxyethyl glucosinolate |
| Description | 2-hydroxyethyl 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. 2-hydroxyethyl glucosinolate is soluble (in water) and an extremely strong acidic compound (based on its pKa). 2-hydroxyethyl glucosinolate can be found in capers, which makes 2-hydroxyethyl glucosinolate a potential biomarker for the consumption of this food product. |
| Exact Mass | 363.029 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 363.029 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 477.0 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 363.4 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-3-hydroxy-N-sulfooxypropanimidothioate |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C9H17NO10S2/c11-2-1-5(10-20-22(16,17)18)21-9-8(15)7(14)6(13)4(3-12)19-9/h4,6-9,11-15H,1-3H2,(H,16,17,18)/b10-5-/t4-,6-,7+,8-,9+/m1/s1 |
| Smiles | C(CO)/C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| Xlogp | -2.6 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C9H17NO10S2 |
- 1. Outgoing r'ship
FOUND_INto/from Capparis Spinosa (Plant) Rel Props:Source_db:fooddb_chem_all