HBEG
[[3-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-2-yl]pent-4-enoyl]amino] hydrogen sulfate
Also Known As: HBEG|KST-1A4228|KST-1A4229|[[3-hydroxy-2-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-sulfanyl-tetrahydropyran-2-yl]pent-4-enoyl]amino] hydrogen sulfate|b-D-Glucopyranose, 1-thio-,1-[3-hydroxy-N-(sulfooxy)-4-pentenimidate]|[[2-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)-2-sulfanyl-oxan-2-yl]-3-oxidanyl-pent-4-enoyl]amino] hydrogen sulfate|[[3-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-2-yl]pent-4-enoyl]amino] hydrogen sulfate|sulfuric acid [[3-hydroxy-1-oxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-mercapto-2-oxanyl]pent-4-enyl]amino] ester
| Molecular Formula | C11H19NO11S2 |
|---|---|
| Molecular Weight | 405.03995 g/mol |
| LogP | -3.4 |
| Topological Polar Surface Area | 212.0 Ų |
| Hydrogen Bond Donors | 8 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 7 |
| Exact Mass | 405.03995 |
| Monoisotopic Mass | 405.03995 |
| Heavy Atoms | 25 |
| Complexity | 593.0 |
Chemical Identifiers
| CAS Number | 31362-92-2 |
|---|---|
| SMILES | C=CC(C(C(=O)NOS(=O)(=O)O)[C@@]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)S)O |
| InChIKey | SUOGAQCWLKMPJW-ULODSMNMSA-N |
Product Overview
HBEG (CAS 31362-92-2), with molecular formula C11H19NO11S2 and molecular weight 405.03995 g/mol. IUPAC: [[3-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-2-yl]pent-4-enoyl]amino] hydrogen sulfate.