Table 2 In-silico prediction profile of Biochanin A (BCA) degradation at different stress conditions by Zeneth software
Degradants | Structure | Formula | Average mass (m/z) | Condition triggers | Type |
|---|---|---|---|---|---|
BD1 |
| C16H10O6 | 298.25 | Metal; oxygen or peroxide | Oxidation of phenol or aniline to quinone or iminoquinone |
BD2 |
| C16H10O6 | 298.25 | Metal; oxygen or peroxide | Oxidation of phenol or aniline to quinone or iminoquinone |
BD3 |
| C16H10O6 | 298.25 | Metal; oxygen or peroxide | Oxidation of phenol or aniline to quinone or iminoquinone |
BD4 |
| C32H22O10 | 566.51 | Metal; oxygen or peroxide | Oxidative coupling of phenols |
BD5 |
| C32H22O10 | 566.51 | Metal; oxygen or peroxide | Oxidative coupling of phenols |
BD6 |
| C32H22O10 | 566.51 | Metal; oxygen or peroxide | Oxidative coupling of phenols |
BD7 |
| C16H10O6 | 298.25 | None | Tautomerization of enol, enethiol or enamine |
BD8 |
| C16H12O7 | 316.26 | Water | Hydration of aldehyde or ketone to geminal diol |
BD9 |
| C16H12O7 | 316.26 | Water | Hydration of aldehyde or ketone to geminal diol |
BD10 |
| C16H10O6 | 298.25 | None | Tautomerization of enol, enethiol or enamine |
BD11 |
| C16H10O8 | 330.25 | Light; oxygen | Oxidative cleavage of alkene |
BD12 |
| C16H12O7 | 316.26 | Water | Hydration of aldehyde or ketone to geminal diol |
BD13 |
| C16H12O7 | 316.26 | Water | Hydration of aldehyde or ketone to geminal diol |
BD14 |
| C48H32O15 | 848.76 | Metal; oxygen or peroxide | Oxidative coupling of phenols |
BD15 |
| C48H32O15 | 848.76 | Metal; oxygen or peroxide | Oxidative coupling of phenols |
BD16 |
| C64H42O20 | 1131 | Metal; oxygen or peroxide | Oxidative coupling of phenols |
BD17 |
| C64H42O20 | 1131 | Metal; oxygen or peroxide | Oxidative coupling of phenols |
BD18 |
| C48H32O15 | 848.76 | Metal; oxygen or peroxide | Oxidative coupling of phenols |
BD19 |
| C64H42O20 | 1131 | Metal; oxygen or peroxide | Oxidative coupling of phenols |
BD20 |
| C32H20O10 | 564.5 | Oxygen or peroxide | Oxidation of biphenyldiol to biphenyldione |
BD21 |
| C32H20O10 | 564.5 | Oxygen or peroxide | Oxidation of biphenyldiol to biphenyldione |
BD22 |
| C32H20O11 | 580.5 | Metal; oxygen or peroxide | Oxidation of phenol or aniline to quinone or iminoquinone |
BD23 |
| C32H20O11 | 580.5 | Metal; oxygen or peroxide | Oxidation of phenol or aniline to quinone or iminoquinone |
BD24 |
| C32H20O11 | 580.5 | Metal; oxygen or peroxide | Oxidation of phenol or aniline to quinone or iminoquinone |
BD25 |
| C32H20O11 | 580.5 | Metal; oxygen or peroxide | Oxidation of phenol or aniline to quinone or iminoquinone |
BD26 |
| C32H20O11 | 580.5 | Metal; oxygen or peroxide | Oxidation of phenol or aniline to quinone or iminoquinone |
BD27 |
| C48H32O15 | 848.76 | Metal; oxygen or peroxide | Oxidative coupling of phenols |
BD28 |
| C64H42O20 | 1131 | Metal; oxygen or peroxide | Oxidative coupling of phenols |
BD29 |
| C32H20O10 | 564.5 | Oxygen or peroxide | Oxidation of biphenyldiol to biphenyldione |
BD30 |
| C32H20O11 | 580.5 | Metal; oxygen or peroxide | Oxidation of phenol or aniline to quinone or iminoquinone |
BD31 |
| C64H42O20 | 1131 | Metal; oxygen or peroxide | Oxidative coupling of phenols |
BD32 |
| C32H20O10 | 564.5 | Oxygen or peroxide | Oxidation of biphenyldiol to biphenyldione |
BD33 |
| C32H20O10 | 564.5 | Oxygen or peroxide | Oxidation of biphenyldiol to biphenyldione |
BD34 |
| C32H20O10 | 564.5 | Oxygen or peroxide | Oxidation of biphenyldiol to biphenyldione |
