Glucobrassicin
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(1H-indol-3-yl)-N-sulfooxyethanimidothioate
Also Known As: Glucobrassicin|Indolylmethylglucosinolate|indolylmethyl glucosinolate|3-Indolylmethylglucosinolate|3-IMG|3-Indolylmethyl glucosinolate
CAS: 4356-52-9
| Molecular Formula | C16H20N2O9S2 |
|---|---|
| Molecular Weight | 448.06104 g/mol |
| LogP | -0.6236 |
| Topological Polar Surface Area | 181.9 Ų |
| Hydrogen Bond Donors | 6 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 6 |
| Exact Mass | 448.06104 |
| Monoisotopic Mass | 448.06104 |
| Heavy Atoms | 29 |
| Complexity | 975.68066 |
Chemical Identifiers
| CAS Number | 4356-52-9 |
|---|---|
| SMILES | C1=CC=C2C(=C1)C(=CN2)C/C(=N\OS(=O)(=O)O)/SC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
Product Overview
Glucobrassicin (CAS 4356-52-9), with molecular formula C16H20N2O9S2 and molecular weight 448.06104 g/mol. IUPAC: [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(1H-indol-3-yl)-N-sulfooxyethanimidothioate.
Safety Data Sheet (MSDS / SDS)
View the Laboratory Chemical Safety Summary (LCSS) on PubChem — includes GHS classifications, hazard statements, first aid measures, and handling precautions.
View MSDS →
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