Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA032077
PROPERTIES
| NPAID | NPA032077 |
|---|---|
| CLUSTER ID | 26 |
| NODE ID | 25 |
| NAME | Isopedopeptin B |
| FORMULA | C52H84N12O15 |
| MOLECULAR WEIGHT (Da) | 1117.3130 |
| ACCURATE MASS (Da) | 1116.6179 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Pedobacter |
| ORIGIN SPECIES | cryoconitis UP508 |
| InChIKey | GOZGAXOHKFKVDP-GWOREKCRSA-N |
| InChI | InChI=1S/C52H84N12O15/c1-8-10-11-12-16-19-31-24-39(66)56-37(26-54)47(73)59-34(22-28(3)4)45(71)58-33(20-21-53)44(70)57-32(9-2)43(69)63-41(29(5)65)49(75)62-38(27-55)48(74)60-35(23-30-17-14-13-15-18-30)46(72)64-42(52(6,7)78)50(76)61-36(25-40(67)68)51(77)79-31/h9,13-15,17-18,28-29,31,33-38,41-42,65,78H,8,10-12,16,19-27,53-55H2,1-7H3,(H,56,66)(H,57,70)(H,58,71)(H,59,73)(H,60,74)(H,61,76)(H,62,75)(H,63,69)(H,64,72)(H,67,68)/b32-9+/t29-,31-,33+,34+,35-,36+,37+,38+,41+,42-/m1/s1 |
| SMILES | C/C=C1/NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CN)NC(=O)C[C@@H](CCCCCCC)OC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)(C)O)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](CN)NC(=O)[C@H]([C@@H](C)O)NC1=O |
ORIGINAL ISOLATION REFERENCE
| CITATION | Nord, Christina; Bjerketorp, Joakim; Levenfors, Jolanta J; Cao, Sha; Strömstedt, Adam A; Guss, Bengt; Larsson, Rolf; Hughes, Diarmaid; Öberg, Bo; Broberg, Anders Isopedopeptins A-H: Cationic Cyclic Lipodepsipeptides from Pedobacter cryoconitis UP508 Targeting WHO Top-Priority Carbapenem-Resistant Bacteria. ACS Chemical Biology 2020 15 (11) 2937-2944. | ||
|---|---|---|---|
| DOI | 10.1021/acschembio.0c00568 | PMID | 33054165 |
