Glucobrassicanapin

Chemical Information
Glucobrassicanapin is an alkenylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose having a 6-[(sulfooxy)imino]hex-1-en-6-yl group attached to the anomeric sulfur. It is a conjugate acid of a glucobrassicanapin(1-).
| CAS Number | 19041-10-2 |
| PubChem CID | 5485207 |
| IUPAC Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-N-sulfooxyhex-5-enimidothioate |
| Molecular Formula | C12H21NO9S2 |
| Molecular Weight | 387.4 |
| XLogP | -0.4 |
| Topological Polar Surface Area | 200 |
| Hydrogen Bond Donor Count | 5 |
| Hydrogen Bond Acceptor Count | 11 |
| Rotatable Bond Count | 9 |
| Heavy Atom Count | 24 |
| Formal Charge | 0 |
| Complexity | 533 |
| Property | Value |
|---|---|
| Molecular Weight | 387.4 |
| XLogP3 | -0.4 |
| Hydrogen Bond Donor Count | 5 |
| Hydrogen Bond Acceptor Count | 11 |
| Rotatable Bond Count | 9 |
| Exact Mass | 387.06577359 |
| Monoisotopic Mass | 387.06577359 |
| Topological Polar Surface Area | 200 Ų |
| Heavy Atom Count | 24 |
| Formal Charge | 0 |
| Complexity | 533 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 5 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
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