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)19-31-39(54)48-34(23(3)27-13-8-7-9-14-27)40(55)45-26(6)37(52)47-32(20-28-21-42-30-16-11-10-15-29(28)30)38(53)41-18-12-17-33(49)43-24(4)35(50)44-25(5)36(51)46-31/h7-11,13-16,21-26,31-32,34,42H,12,17-20H2,1-6H3,(H,41,53)(H,43,49)(H,44,50)(H,45,55)(H,46,51)(H,47,52)(H,48,54)/t23-,24-,25-,26-,31+,32-,34-/m1/s1
InChIKey
SILOBYSXIDJCKJ-IIJRNKKVSA-N
SMILES
CC(C)C[C@H]1C(=O)N[C@]([H])([C@H](C)C2=CC=CC=C2)C(=O)N[C@H](C)C(=O)N[C@H](CC3=CNC4=C3C=CC=C4)C(=O)NCCCC(=O)N[C@H](C)C(=O)N[C@H](C)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 4.2
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