Table 2.
In silico annotation of metabolites produced by wild-type (wt) S. clavuligerus or strains overexpressing frr (frr), rpsL (rpsL), rpsL-K88E (K88E), rpsL-L90K (L90K) and rpsL-R94G (R94G).
| Label | Observed m/z [Adduct] |
Name/ Database ID a | Strain Detected in | Molecular Formula (Weight, g/mol) | Metabolite Family |
|---|---|---|---|---|---|
| 1 | 1497.64 [M−H]− | Securioside A | K88E | C72H106O33 (1499.6) | Triterpenoid glycoside |
| 2 | 1455.63 [M−H]− | CID: 56924794 | K88E | C70H104O32 (1457.6) | Triterpenoid glycoside |
| 3 | 1057.52 [M−H]− | Eryngioside E | K88E | C52H82O22 (1059.2) | Triterpenoid glycoside |
| 4 | 1087.53 [M−H]− | CID: 10582011 | K88E, L90K | C53H84O23 (1089.2) | Triterpenoid glycoside |
| 5 | 1073.52 [M−H]− | Tragopogonsaponin Q | K88E, L90K | C56H82O20 (1075.2) | Triterpenoid glycoside |
| 6 | 1101.51 [M−H]− | SN00394245 | K88E | C53H82O24 (1103.2) | Triterpenoid glycoside |
| 7 | 1103.53 [M−H]− | CID: 101205416 | K88E, L90K | C53H84O24 (1105.2) | Triterpenoid glycoside |
| 8 | 750.31 [M−H]− | Mannooligosaccharide derivative | K88E, L90K | C29H53NO21 (751.3) | Saccharide |
| 9 | 441.372 [M+H]+ | 22-Hydroxy-2-hopen-1-oneb | K88E, L90K, R94G | C30H48O2 (440.7) | Hopanoid |
| 10 | 439.357 [M−H2O+H]+ | Oleanolic acidb | K88E | C30H48O3 (456.7) | Triterpenoid |
| 11 | 423.362 [M+H]+ | Glochidone | K88E, L90K, R94G | C30H46O (422.3) | Hopanoid |
| 12 | 617.404 [M+H]+ | CID: 10603865 | K88E | C36H56O8 (616.8) | Triterpenoid glycoside |
| 13 | 599.393 [M+H]+ | SN00379882 | K88E, L90K, R94G | C36H54O7 (598.4) | Triterpenoid |
| 14 | 727.218 [M−H]− | Viscumneoside V | K88E | C32H40O19 (728.2) | Flavonoid glycoside |
| 15 | 681.212 [M−H]− | CID: 42607862 | K88E | C31H38O17 (682.6) | Flavonoid glycoside |
| 16 | 741.233 [M−H]− | Monoglucosyl naringin | K88E | C33H42O19 (742.7) | Flavonoid glycoside |
| 17 | 819.42 [M+H]+ | Streptovirudin C1 | frr | C37H62N4O16 (818.9) | Nucleoside antibiotic |
| 18 | 791.393 [M+H]+ | Streptovirudin A1 | frr | C35H58N4O16 (790.9) | Nucleoside antibiotic |
| 19 | 511.28 [M+H]+ | Maltophilin | wt, frr, rpsL, K88E, L90K, R94G | C29H38N2O6 (510.6) | Polycyclic tetramate macrolactam |
| 20 | 509.264 [M+H]+ | Clifednamide B | wt, frr, rpsL, K88E, L90K, R94G | C29H36N2O6 (508.6) | Polycyclic tetramate macrolactam |
| 21 | 493.27 [M+H]+ | Clifednamide A | K88E, L90K, R94G | C29H36N2O5 (492.6) | Polycyclic tetramate macrolactam |
| 22 | 619.422 [M-H]− | Bafilomycin J | wt, frr, rpsL | C36H60O8 (620.9) | Macrolide |
| 23 | 376.246 [M+H]+ | 17-dimethylamino lobohedleolide | K88E | C22H33NO4 (375.2) | Cembrane diterpenoid |
| 24 | 377.229 [M+H]+ | CID: 11559852 | K88E, L90K, R94G | C22H32O5 (376.5) | Cembrane diterpenoid |
| 25 | 375.213 [M+H]+ | SN00398992 | K88E | C22H30O5 (374.2) | Cembrane diterpenoid |
| 26 | 524.325 [M−H]− | ChEBI:124407 | rpsL | C29H43N5O4 (525.3) | Organonitrogen |
| 27 | 552.32 [M−H]− | ChEBI:126491 | rpsL | C30H43N5O5 (553.3) | Organonitrogen |
| 28 | 538.305 [M−H]− | ChEBI:128695 | rpsL | C29H41N5O5 (539.3) | Organonitrogen |
a Database ID: CID (PubChem, https://pubchem.ncbi.nlm.nih.gov/), SN (Super Natural II, http://bioinf-applied.charite.de/supernatural_new/index.php?site=home), and ChEBI (Chemical Entities of Biological Interest, https://www.ebi.ac.uk/chebi/). All databases were accessed on or before 31 January 2021. b Both 22-Hydroxy-2-hopen-1-one and oleanolic acid were detected by GNPS.