Table 3.
List of VCCs significantly altered in PCa group compared to controls
| Chemical name (IUPAC) or common name | p-value | Variation ± uncertainty (%) | Effect size ± ESSE | AUC | Spec. | Sens. | HMDB29 | Matrices | Potential biochemical pathway |
|---|---|---|---|---|---|---|---|---|---|
| Alpha-ketoaldehydes | |||||||||
| Oxaldehyde L1 (Glyoxal) | 0.0342 | ↓ 8.67 ± 4.23 | ↓ 0.48 ± 0.44 | 0.612 | 0.73 | 0.48 | NA | – | Peroxidation of polyunsaturated fatty acids50 |
| 2-Oxopropanal L1 (Methylglyoxal/ Pyruvaldehyde) | 0.0101 | ↓ 22.35 ± 9.58 | ↓ 0.59 ± 0.45 | 0.638 | 0.76 | 0.53 | HMDB01167 | Urine; Blood29 | Pyruvate metabolism; Glycine, serine and threonine metabolism50 |
| Alkanals | |||||||||
| Decanal L1 | 0.0210 | ↓ 18.28 ± 7.52 | ↓ 0.60 ± 0.45 | 0.649 | 0.76 | 0.55 | HMDB0011623 | Saliva; Feces; Urine; Blood29 | Alcohols and fatty acids metabolism; amino acids and carbohydrate catabolism40,48 |
| Alkenals | |||||||||
| But-2-enal L1 (2-Butenal) | 0.0040 | ↓ 22.64 ± 7.33 | ↓ 0.78 ± 0.46 | 0.686 | 0.78 | 0.56 | HMDB0034233 | Feces; Saliva29 | Lipid peroxidation51,52 |
| Alkanes | |||||||||
| Hexadecane L1 | 0.0308 | ↑ 30.23 ± 10.86 | ↑ 0.54 ± 0.45 | 0.642 | 0.76 | 0.51 | HMDB33792 | Feces; Saliva29 | NA |
| Ketones | |||||||||
| Butan-2-one L1 (2-Butanone) | 0.0003B | ↑ 39.88 ± 8.81 | ↑ 0.84 ± 0.45 | 0.732 | 0.83 | 0.61 | HMDB0000474 | Saliva; Feces; Urine; Blood10,29 | Fatty acid and carbohydrate metabolisms53 |
| Pentan-2-one L1 (2-Pentanone) | 0.0356 | ↑ 53.36 ± 18.02 | ↑ 0.52 ± 0.45 | 0.638 | 0.75 | 0.51 | HMDB34235 | Saliva; Feces; Urine29 | Fatty acid metabolism41 |
| Cyclohexanone L1 | 0.0021B | ↑ 30.89 ± 8.65 | ↑ 0.69 ± 0.45 | 0.704 | 0.82 | 0.59 | HMDB0003315 | Feces29 | Fatty acid metabolism41 |
| Aromatic aldehydes | |||||||||
| 3-Phenylpropanal L1 (3-Phenylpropionaldehyde) | <0.0001B | ↑ 38.35 ± 7.11 | ↑ 1.01 ± 0.47 | 0.757 | 0.85 | 0.65 | HMDB33716 | - | Alcohols and fatty acids metabolism; amino acids and carbohydrate catabolisms40,48 |
| 2-Phenylacetaldehyde L1 (Phenylacetaldehyde) | <0.0001B | ↑ 50.66 ± 15.08 | ↑ 0.60 ± 0.45 | 0.765 | 0.85 | 0.65 | HMDB06236 | Feces29 | Phenylalanine metabolism20 |
| Unidentified VCCs | |||||||||
| Unknown 12 L4 | 0.0026 | ↑ 136.48 ± 25.12 | ↑ 0.72 ± 0.45 | 0.698 | 0.81 | 0.58 | NA | – | – |
| Unknown 13 L4 | 0.0126 | ↓ 21.71 ± 8.37 | ↓ 0.65 ± 0.45 | 0.669 | 0.78 | 0.54 | NA | – | – |
The statistical significance (p-values), percentage of variation, effect size (ES), standard error (ESSE), AUC, specificity (spec.) and sensitivity (sens.) are represented for each VCC, as well as the HMDB (human metabolome database) code (when available), the matrices where the compound was previously found and the potential biochemical pathways where the compound participates
NA not available
L1Identified metabolites (GC-MS analysis of the metabolite of interest and a chemical reference standard of suspected structural equivalence, with all analyses performed under identical analytical conditions within the same laboratory)54
L2Putatively annotated compounds (spectral (MS) similarity with NIST database) when standards were not commercially available54
L4Unidentified54
BAlterations remaining significant after Bonferroni correction, with cut-off p-value of 0.0025 (0.05 divided by 20 analysed VCCs)