Molecule ID: mol44
SMILES: CCCCC[C@H](O)/C=C/[C@H]1[C@H](CCCCCCC(=O)O)C(=O)C[C@@H]1O
InChI: InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16-,17-,19-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.87 | AvLiLuMoVe | 0 » -1 |
| 4.87 | Settimo | 0 » -1 |