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COCONUT Compound
Sugartab (Salt/Mix)
CNP0208561.7 · C12H22O11 · View on COCONUT ↗
2D Structure
Identifiers
| Name | Sugartab (Salt/Mix) |
|---|---|
| IUPAC Name | (2~{R},3~{R},4~{S},5~{S},6~{R})-2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol |
| COCONUT ID | CNP0208561.7 |
| InChIKey | CZMRCDWAGMRECN-GCGUNJLOSA-N |
| InChI | InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5?,6-,7?,8+,9-,10?,11-,12?/m1/s1 |
| SMILES | OCC1OC(CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O)C1O |
Properties
| Molecular Formula | C12H22O11 |
|---|---|
| Molecular Weight | 342.30 |
| Exact Mass | 342.11621 |
| Log P (ALogP) | -5.40 |
| TPSA | 189.53 |
| H-Bond Donors / Acceptors | 8 / 11 |
| Rotatable Bonds | 5 |
| Lipinski's Rule of 5 Violations | 2 |
| QED Drug-likeness | 0.24 |
| NP-likeness | 2.14 |
Classification
| NP Pathway | Carbohydrates |
|---|---|
| NP Superclass | Saccharides |
| NP Class | Disaccharides |
| Chemical Superclass | Organic oxygen compounds |
| Chemical Class | Organooxygen compounds |
| Chemical Subclass | Ethers |
Reported in GR-MAPs Plants
| Cassia angustifolia | as “Senna alexandrina” in COCONUT |
|---|
Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.