Progoitrin
[[(3R)-3-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpent-4-enylidene]amino] sulfate
Also Known As: Progoitrin|progoitrin(1-)|(R)-2-Hydroxy-3-butenyl glucosinolate|(R)-2-hydroxybut-3-enylglucosinolate|[[(3R)-3-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpent-4-enylidene]amino] sulfate|1-S-[(3R)-3-hydroxy-N-(sulfonatooxy)pent-4-enimidoyl]-1-thio-beta-D-glucopyranose
| Molecular Formula | C11H18NO10S2- |
|---|---|
| Molecular Weight | 388.0372 g/mol |
| LogP | -2.0 |
| Topological Polar Surface Area | 223.0 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 7 |
| Exact Mass | 388.0372 |
| Monoisotopic Mass | 388.0372 |
| Heavy Atoms | 24 |
| Complexity | 534.0 |
Chemical Identifiers
| CAS Number | 585-95-5 |
|---|---|
| SMILES | C=C[C@@H](CC(=NOS(=O)(=O)[O-])S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O |
| InChIKey | MYHSVHWQEVDFQT-ILPXZUKPSA-M |
Product Overview
Progoitrin (CAS 585-95-5), with molecular formula C11H18NO10S2- and molecular weight 388.0372 g/mol. IUPAC: [[(3R)-3-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpent-4-enylidene]amino] sulfate.
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