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 | C38H58N8O7 |
| Molecular Weight | 738.92 g/mol |
| Exact Mass | 738.4429 Da |
| InChI |
InChI=1S/C38H58N8O7/c1-20(2)16-28-36(51)42-24(8)33(48)43-30(18-25-19-40-27-13-10-9-12-26(25)27)35(50)39-15-11-14-31(47)41-23(7)34(49)46-32(22(5)6)38(53)45-29(17-21(3)4)37(52)44-28/h9-10,12-13,19-24,28-30,32,40H,11,14-18H2,1-8H3,(H,39,50)(H,41,47)(H,42,51)(H,43,48)(H,44,52)(H,45,53)(H,46,49)
|
| InChIKey |
XYHTWXJPQOLYED-UHFFFAOYSA-N
|
| SMILES |
CC(C)CC1C(=O)NC(C)C(=O)NC(CC2=CNC3=C2C=CC=C3)C(=O)NCCCC(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)N1
|
| Number of Atoms | 111 |
| Number of H-Bond Acceptors | 15 |
| Number of H-Bond Donors | 8 |
| Atoms in the Largest π-System | 9 |
| XLogP | 4.8 |
