Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA032082
PROPERTIES
| NPAID | NPA032082 |
|---|---|
| CLUSTER ID | 26 |
| NODE ID | 25 |
| NAME | Isopedopeptin E |
| FORMULA | C53H86N12O14 |
| MOLECULAR WEIGHT (Da) | 1115.3410 |
| ACCURATE MASS (Da) | 1114.6386 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Pedobacter |
| ORIGIN SPECIES | cryoconitis UP508 |
| InChIKey | UCACZDTYMNIIGQ-UIHOWEHGSA-N |
| InChI | InChI=1S/C53H86N12O14/c1-9-34-45(70)65-44(31(8)66)52(77)63-40(27-56)50(75)61-37(23-32-17-13-11-14-18-32)48(73)64-43(30(6)7)51(76)62-38(25-42(68)69)53(78)79-33(19-15-10-12-16-28(2)3)24-41(67)57-39(26-55)49(74)60-36(22-29(4)5)47(72)59-35(20-21-54)46(71)58-34/h9,11,13-14,17-18,28-31,33,35-40,43-44,66H,10,12,15-16,19-27,54-56H2,1-8H3,(H,57,67)(H,58,71)(H,59,72)(H,60,74)(H,61,75)(H,62,76)(H,63,77)(H,64,73)(H,65,70)(H,68,69)/b34-9+/t31-,33-,35+,36+,37-,38+,39+,40+,43+,44+/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](CCCCCC(C)C)OC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)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 |
