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COCONUT Compound
16833-56-0
CNP0251605.1 · C18H32O3 · View on COCONUT ↗
2D Structure
Identifiers
| Name | 16833-56-0 |
|---|---|
| IUPAC Name | 8-[(2~{R},3~{S})-3-[(~{Z})-oct-2-enyl]oxiran-2-yl]octanoic acid |
| COCONUT ID | CNP0251605.1 |
| InChIKey | FBUKMFOXMZRGRB-SQGUUQMOSA-N |
| InChI | InChI=1S/C18H32O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)/b10-7-/t16-,17+/m0/s1 |
| SMILES | CCCCC/C=C\C[C@@H]1O[C@@H]1CCCCCCCC(=O)O |
Properties
| Molecular Formula | C18H32O3 |
|---|---|
| Molecular Weight | 296.45 |
| Exact Mass | 296.23514 |
| Log P (ALogP) | 5.10 |
| TPSA | 49.83 |
| H-Bond Donors / Acceptors | 1 / 2 |
| Rotatable Bonds | 14 |
| Lipinski's Rule of 5 Violations | 1 |
| QED Drug-likeness | 0.28 |
| NP-likeness | 1.73 |
Classification
| NP Pathway | Fatty acids |
|---|---|
| NP Superclass | Fatty Acids and Conjugates |
| NP Class | Epoxy fatty acids |
| Chemical Superclass | Organic acids and derivatives |
| Chemical Class | Hydroxy acids and derivatives |
| Chemical Subclass | Medium-chain hydroxy acids and derivatives |
Reported in GR-MAPs Plants
| Oryza sativa | as “Oryza sativa” 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.