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COCONUT Compound
56-73-5
CNP0302732.1 · C6H13O9P · View on COCONUT ↗
2D Structure
Identifiers
| Name | 56-73-5 |
|---|---|
| IUPAC Name | [(2~{R},3~{R},4~{S},5~{R})-2,3,4,5-tetrahydroxy-6-oxo-hexyl] dihydrogen phosphate |
| COCONUT ID | CNP0302732.1 |
| InChIKey | VFRROHXSMXFLSN-SLPGGIOYSA-N |
| InChI | InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1 |
| SMILES | O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O |
Properties
| Molecular Formula | C6H13O9P |
|---|---|
| Molecular Weight | 260.13 |
| Exact Mass | 260.02972 |
| Log P (ALogP) | -3.26 |
| TPSA | 164.75 |
| H-Bond Donors / Acceptors | 6 / 7 |
| Rotatable Bonds | 7 |
| Lipinski's Rule of 5 Violations | 1 |
| QED Drug-likeness | 0.20 |
| NP-likeness | 2.08 |
Classification
| NP Pathway | Carbohydrates |
|---|---|
| NP Superclass | Saccharides |
| NP Class | Monosaccharides |
| Chemical Superclass | Organic acids and derivatives |
| Chemical Class | Organic phosphoric acids and derivatives |
| Chemical Subclass | Phosphate esters |
Reported in GR-MAPs Plants
| Catharanthus roseus | as “Catharanthus roseus” in COCONUT |
|---|
References (3)
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.