Table 2. Important metabolites with their compound ID (KEGG ID/PubChem CID and molecular formula, identified through partial least square discrepant analysis (PLS-DA) and significant analysis of metabolites (SAM) across genotypes and treatments.
| S.No. | Important Metabolites | KEGG ID | PubChem CID | Molecular Formula | SAM (d-value) | PLS-DA VIP score (variance For component 1) |
|---|---|---|---|---|---|---|
| 1 | 5-oxo-L-proline | C01877 | 107541 | C5H6NO3 | 6.2298 | 0.10057 |
| 2 | Azelaic acid | C08261 | 2266 | C9H16O4 | 5.9834 | 0.4252 |
| 3 | Glyceric acid | C00258 | 439194 | C3H6O4 | 7.7543 | 0.73388 |
| 4 | Succinate | C00042 | 1110 | C4H6O4 | 9.4668 | 1.4221 |
| 5 | L-(+)-Lactic Acid | C00186 | 107689 | C3H6O3 | 4.961 | 1.3168 |
| 6 | Phenylpyruvate | C00166 | 997 | C9H8O3 | 3.854 | 1.2303 |
| 7 | Choline | C00114 | 305 | C5H14NO | 5.936 | - |
| 8 | Tryptophan-NH3 | C00078 | 6305 | C11H12N2O2 | 3.112 | 1.4373 |
| 9 | L-Leucine 13C6 | C00123 | 6106 | C6H13NO2 | -4.189 | 1.1682 |
| 10 | Caffeine-D3 | C07481 | 2519 | C8H10N4O2 | -4.532 | 1.224 |
| 11 | 2-Hydroxyphenylalanine | C00082 | 91482 | C9H11NO3 | 2.524 | 0.5669 |
| 12 | Syringic Acid | C10833 | 10742 | C9H10O5 | 5.265 | 0.86745 |
| 13 | Trans-cinnamate | C00423 | 444539 | C9H8O2 | 4.341 | 0.62645 |
| 14 | D-Saccharic acid | C00818 | 33037 | C6H10O8 | 3.265 | 1.1957 |
| 15 | Triethyl phosphate | - | 6535 | C6H15O4P | 1.474 | 1.0598 |
| 16 | L-Carnitine | C00318 | 2724480 | C7H15NO3 | 7.284 | 1.1691 |
| 17 | 2-Aminophenol | C01987 | 23035081 | C6H7NO | 2.193 | 0.75572 |
| 18 | N-Butylbenzenesulfonamide | - | 19241 | C10H15NO2S | 1.743 | 1.0977 |
| 19 | Isocytosine | - | 66950 | C4H5N3O | 4.983 | 0.74784 |
| 20 | 4-Coumarate | C00811 | 637542 | C9H8O3 | 8.974 | 1.1368 |
| 21 | Malonate | C00383 | 867 | C3H4O4 | 5.846 | 1.0699 |
| 22 | Salicylate | C07588 | 10253 | C7H6O3 | 3.957 | 0.70754 |
| 23 | C5-Sugar alcohol | - | - | - | 3.654 | 0.92692 |
| 24 | Disaccharide | C00089 | 5988 | C12H22O11 | 2.884 | 0.76615 |
| 25 | Phosphocholine | C00588 | 1014 | C5H15NO4P+ | 2.631 | 0.38416 |
KEGG = Kyoto Encyclopedia of Genes and Genomes.