Myronate
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] N-sulfooxybut-3-enimidothioate
Also Known As: Myronate|Sinigrin|allylglucosinolate|Allyl glucosinolate|2-Propenyl glucosinolate|Sinigrin (Prop-2-enyl-GS)|[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] N-sulfooxybut-3-enimidothioate|[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] N-sulfooxybut-3-enimidothioate|1-S-[N-(sulfooxy)but-3-enimidoyl]-1-thio-beta-D-glucopyranose|[(1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}but-3-en-1-ylidene)amino]oxysulfonic acid|[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] N-sulooxybut-3-enimidothioate|N-sulfoxybut-3-enimidothioic acid [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl] ester
| Molecular Formula | C10H17NO9S2 |
|---|---|
| Molecular Weight | 359.0345 g/mol |
| LogP | -1.7715 |
| Topological Polar Surface Area | 166.11 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 6 |
| Exact Mass | 359.0345 |
| Monoisotopic Mass | 359.0345 |
| Heavy Atoms | 22 |
| Complexity | 506.52658 |
Chemical Identifiers
| CAS Number | 534-69-0 |
|---|---|
| SMILES | C=CCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
Product Overview
Myronate (CAS 534-69-0), with molecular formula C10H17NO9S2 and molecular weight 359.0345 g/mol. IUPAC: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] N-sulfooxybut-3-enimidothioate.