2-Phenylethylglucosinolate
[(Z)-[3-phenyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropylidene]amino] sulfate
Also Known As: Gluconasturtiin|gluconasturtiin(1-)|2-phenylethylglucosinolate|Phenethylglucosinolate|Phenylethyl glucosinolate|[(Z)-[3-phenyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropylidene]amino] sulfate|1-S-[(1Z)-3-phenyl-N-(sulfonatooxy)propanimidoyl]-1-thio-beta-D-glucopyranose
| Molecular Formula | C15H20NO9S2- |
|---|---|
| Molecular Weight | 422.05795 g/mol |
| LogP | -1.0574 |
| Topological Polar Surface Area | 168.94 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 7 |
| Exact Mass | 422.05795 |
| Monoisotopic Mass | 422.05795 |
| Heavy Atoms | 27 |
| Complexity | 726.0629 |
Chemical Identifiers
| CAS Number | 499-30-9 |
|---|---|
| SMILES | C1=CC=C(C=C1)CC/C(=N/OS(=O)(=O)[O-])/S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
Product Overview
2-Phenylethylglucosinolate (CAS 499-30-9), with molecular formula C15H20NO9S2- and molecular weight 422.05795 g/mol. IUPAC: [(Z)-[3-phenyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropylidene]amino] sulfate.
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