×
![]()
COCONUT Compound
CNP0311322.6
CNP0311322.6 · C18H34O3 · View on COCONUT ↗
2D Structure
Identifiers
| COCONUT ID | CNP0311322.6 |
|---|---|
| InChIKey | WBHHMMIMDMUBKC-XFXZXTDPSA-N |
| InChI | InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9- |
| SMILES | CCCCCCC(O)C/C=C\CCCCCCCC(=O)O |
Properties
| Molecular Formula | C18H34O3 |
|---|---|
| Molecular Weight | 298.47 |
| Exact Mass | 298.25079 |
| Log P (ALogP) | 5.08 |
| TPSA | 57.53 |
| H-Bond Donors / Acceptors | 2 / 2 |
| Rotatable Bonds | 15 |
| Lipinski's Rule of 5 Violations | 1 |
| QED Drug-likeness | 0.33 |
| NP-likeness | 1.61 |
Classification
| NP Pathway | Fatty acids |
|---|---|
| NP Superclass | Fatty Acids and Conjugates |
| NP Class | Hydroxy fatty acids |
| Chemical Superclass | |
| Chemical Class | |
| Chemical Subclass |
Reported in GR-MAPs Plants
| Terminalia chebula | as “Terminalia chebula” in COCONUT |
|---|---|
| Cassia angustifolia | as “Senna alexandrina” in COCONUT |
References (1)
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.