| CAS Number | 28463-24-3 |
| Catalog Number | AG00BE5N(AGN-PC-0R441D) |
| Chemical Name | Glucoraphenin |
| IUPAC Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E,1E)-5-methylsulfinyl-N-sulfooxypent-4-enimidothioate |
| InChI | InChI=1S/C12H21NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h3,5,7,9-12,14-17H,2,4,6H2,1H3,(H,19,20,21)/b5-3+,13-8+/t7-,9-,10+,11-,12+,25?/m1/s1 |
| InChI Key | ZFLXCZJBYSPSKU-CRHREIPCSA-N |
| MDL Number | MFCD09752809 |
| Molecular Formula | C12H21NO10S3 |
| Molecular Weight | 435.4908 |
| SMILES | CS(=O)C=CCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| Synonyms | 4-methylsulfinyl-3-butenyl GL,
4-methylsulfinyl-3-butenyl glucosinolate,
glucoraphenin,
Glucoraphenin,
4-Methylsulfinyl-3-butenyl glucosinolate,
28463-24-3,
Glucoraphasatin sulfoxide,
4-(Methylsulfinyl)but-3-enylglucosinolate,
GLUCORAPHENIN POTASSIUM SALT,
beta-D-Glucopyranose, 1-thio-, 1-(5-(methylsulfinyl)-N-(sulfooxy)-4- pentenimidate),
C12-H21-N-O10-S3,
|
| Complexity | 632 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 5 |
| Defined Bond Stereocenter Count | 2 |
| Exact Mass | 435.033g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 26 |
| Hydrogen Bond Acceptor Count | 13 |
| Hydrogen Bond Donor Count | 5 |
| Isotope Atom Count | 0 |
| Molecular Weight | 435.477g/mol |
| Monoisotopic Mass | 435.033g/mol |
| Rotatable Bond Count | 9 |
| Topological Polar Surface Area | 236A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number