Table 1.
Structural and physicochemical properties of the four peptides and eight volatile compounds used in this work.
| Net charge | Isoelectric point | Formal charge | MW | LogP | PSA | Rot_B | Acc | Don | |
|---|---|---|---|---|---|---|---|---|---|
| Peptides | pH 7 | pH | |||||||
| IHRIC | 1 | 8.87 | 2 | 643 | −1.38 | 277 | 25 | 7 | 10 |
| LAWHC | 0 | 7.08 | 1 | 630 | −0.10 | 228 | 20 | 7 | 7 |
| TGKFC | 0.9 | 8.54 | 1 | 556 | −1.78 | 232 | 21 | 7 | 7 |
| WHVSC | 0 | 7.07 | 1 | 632 | −1.66 | 250 | 20 | 7 | 9 |
| Volatile compound | Chemical class | Structure | N Confs | MW | LogP | PSA | Rot_B | Acc | Don |
| 1-butanol | Alcohols | Short chain | 5 | 74 | 0.83 | 20 | 2 | 1 | 1 |
| 1-hexanol | Alcohols | Long chain | 36 | 104 | 1.82 | 20 | 4 | 1 | 1 |
| 2-methyl-1-propanol | Alcohols | Short chain | 2 | 74 | 0.59 | 20 | 1 | 1 | 1 |
| Ethanol | Alcohols | Short chain | 1 | 46 | −0.16 | 20 | 0 | 1 | 1 |
| Hex-3-en-1-ol | Alcohols | Alkene | 18 | 100 | 0.75 | 20 | 3 | 1 | 1 |
| Ethyl acetate | Esters | Short chain | 3 | 88 | 0.54 | 26 | 2 | 1 | 0 |
| Ethyl-methyl-2-butyrate | Esters | Long chain | 49 | 130 | 1.82 | 26 | 4 | 1 | 0 |
| Isopentyl acetate | Esters | Long chain | 9 | 130 | 1.78 | 26 | 4 | 1 | 0 |
N confs, number of conformers; MW, molecular weight; PSA, polar surface area; RB, rotatable bond; Acc, Lipinski acceptors; Don, Lipinski donors.