| CAS Number | 18425-76-8 |
| Catalog Number | AG00AQLY(AGN-PC-0QD7BG) |
| Chemical Name | Phenethyl Glucosinolate Potassium |
| IUPAC Name | potassium;[(E)-C-(2-phenylethyl)-N-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylcarbonimidoyl] sulfate |
| InChI | InChI=1S/C15H21NO9S2.K/c17-8-10-12(18)13(19)14(20)15(24-10)26-16-11(25-27(21,22)23)7-6-9-4-2-1-3-5-9;/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23);/q;+1/p-1/b16-11+;/t10-,12-,13+,14-,15+;/m1./s1 |
| InChI Key | KNQJXSDRCFVICE-SWKZEUNZSA-M |
| MDL Number | MFCD00133762 |
| Molecular Formula | C15H20KNO9S2 |
| Molecular Weight | 461.5489 |
| SMILES | OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](SC(CCC2=CC=CC=C2)=NOS(=O)([O-])=O)O1.[K+] |
| Synonyms | PHENETHYL GLUCOSINOLATE POTASSIUM,
18425-76-8,
|
| Complexity | 595 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 5 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 461.022g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 28 |
| Hydrogen Bond Acceptor Count | 11 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 461.541g/mol |
| Monoisotopic Mass | 461.022g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 203A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
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