Discovery of unguisin J, a new cyclic peptide from Aspergillus heteromorphus CBS 117.55, and phylogeny-based bioinformatic analysis of UngA NRPS domains
Sharmila Neupane, Marcelo Rodrigues de Amorim and Elizabeth Skellam
Beilstein J. Org. Chem. 2024, 20, 321–330.
https://doi.org/10.3762/bjoc.20.32
Chemical Information
Calculated using the Chemistry Development Kit 2.12
| Molecular Formula | C40H54N8O8 |
| Molecular Weight | 774.91 g/mol |
| Exact Mass | 774.4064 Da |
| InChI |
InChI=1S/C40H54N8O8/c1-22(2)33-39(55)45-29(18-25-12-7-6-8-13-25)37(53)48-34(23(3)4)40(56)46-31(21-49)38(54)44-30(19-26-20-42-28-15-10-9-14-27(26)28)36(52)41-17-11-16-32(50)43-24(5)35(51)47-33/h6-10,12-15,20,22-24,29-31,33-34,42,49H,11,16-19,21H2,1-5H3,(H,41,52)(H,43,50)(H,44,54)(H,45,55)(H,46,56)(H,47,51)(H,48,53)/t24-,29+,30-,31-,33-,34-/m1/s1
|
| InChIKey |
DYUXTXRHHWGWDU-FAPNWWIJSA-N
|
| SMILES |
CC(C)[C@@H]1C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@H](C(C)C)C(=O)N[C@H](CO)C(=O)N[C@H](CC3=CNC4=C3C=CC=C4)C(=O)NCCCC(=O)N[C@H](C)C(=O)N1
|
| Number of Atoms | 110 |
| Number of H-Bond Acceptors | 16 |
| Number of H-Bond Donors | 9 |
| Atoms in the Largest π-System | 9 |
| XLogP | 3.5 |
