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
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Chemical structure C<sub>40</sub>H<sub>54</sub>N<sub>8</sub>O<sub>7</sub>

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Chemical Information

Calculated using the Chemistry Development Kit 2.12
Molecular Formula C40H54N8O7
Molecular Weight 758.91 g/mol
Exact Mass 758.4116 Da
InChI
InChI=1S/C40H54N8O7/c1-22(2)33-39(54)44-25(6)35(50)45-31(20-27-21-42-29-16-11-10-15-28(27)29)37(52)41-18-12-17-32(49)43-24(5)36(51)47-34(23(3)4)40(55)46-30(38(53)48-33)19-26-13-8-7-9-14-26/h7-11,13-16,21-25,30-31,33-34,42H,12,17-20H2,1-6H3,(H,41,52)(H,43,49)(H,44,54)(H,45,50)(H,46,55)(H,47,51)(H,48,53)/t24-,25-,30+,31-,33-,34-/m1/s1
InChIKey
JLLVQPKAQVOYFS-KVOZXUITSA-N
SMILES
CC(C)[C@@H]1C(=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)N[C@@H](CC4=CC=CC=C4)C(=O)N1
Number of Atoms 109
Number of H-Bond Acceptors 15
Number of H-Bond Donors 8
Atoms in the Largest π-System 9
XLogP 3.8
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