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 | C37H56N8O7 |
| Molecular Weight | 724.89 g/mol |
| Exact Mass | 724.4272 Da |
| InChI |
InChI=1S/C37H56N8O7/c1-19(2)16-27-35(50)45-30(20(3)4)36(51)41-23(8)32(47)42-28(17-24-18-39-26-13-10-9-12-25(24)26)34(49)38-15-11-14-29(46)40-22(7)33(48)44-31(21(5)6)37(52)43-27/h9-10,12-13,18-23,27-28,30-31,39H,11,14-17H2,1-8H3,(H,38,49)(H,40,46)(H,41,51)(H,42,47)(H,43,52)(H,44,48)(H,45,50)/t22-,23-,27+,28-,30-,31-/m1/s1
|
| InChIKey |
STCFDPSTGTYYBQ-MDODTGCMSA-N
|
| SMILES |
CC(C)C[C@H]1C(=O)N[C@H](C(C)C)C(=O)N[C@H](C)C(=O)N[C@H](CC2=CNC3=C2C=CC=C3)C(=O)NCCCC(=O)N[C@H](C)C(=O)N[C@H](C(C)C)C(=O)N1
|
| Number of Atoms | 108 |
| Number of H-Bond Acceptors | 15 |
| Number of H-Bond Donors | 8 |
| Atoms in the Largest π-System | 9 |
| XLogP | 4.0 |
