44 min mz 118933 A B C D E F G A B C D E F G O N H N N H H N N H H N N H H N N

44 min mz 118933 a b c d e f g a b c d e f g o n h n

This preview shows page 39 - 43 out of 43 pages.

RT = 28.44 min m/z = 1189.33 A B C D E F G A B C D E F G O N H N N H H N N H H N N H H N N H H N N OH O O O O O O O O O OH O trichopolyn #11 Scan Hit 1470 RT = 26.82 min m/z = 1179.27 F E D C B A A B C D E F O N H N N H H N N H H N N H H N N H H N N OH O O O O O O O O O OH O trichopolyn #50 (trichopolyn 4) Scan Hit 1482 RT = 27.03 min m/z = 1179.27 A B C D E F G A B C D E F G B C D E F G H O N H N N H H N N H H N N H H N N H H N N OH O O O O O O O O O OH O trichopolyn #51 (trichopolyn 2) Scan Hit 1506 RT = 27.43min m/z = 1193.34 A A B C D E F G H
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Expand Chemical Space Around Predictions Variation of Nonribosomal Peptides Variation of Nonribosomal Peptides Identification of delftibactin gene cluster homologs by BLAST searching and MAUVE alignments Homologous assembly-line creates a common pattern in final structure
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Identification of novel metabolite through Identification of novel metabolite through Pattern Recognition Pattern Recognition Retention Time (min) 0 5 10 15 20 25 30 35 3 6 9 12 iSNAP Hits per 0.25min Isolate Hit cyclic # 200 140 iSNAP Hits cyclic # 202 47 iSNAP Hits HN HO OH O O NH N OH H N HO NH N NH OH N H O O O O O OH O OH O HN HO OH O O NH N OH H N HO NH N NH OH N H O O O O O OH O OH O m/z = 751.30 m/z = 737.29 O H N H O N H H N H O N H O H N H O H O H O O O O O O O H H N O N O H O Acidobactin A RT = 12.13 min m/z = 738.31 Acidobactin B RT = 11.80 min m/z = 722.30 O H N H O N H N N H O H N H O H O H O O O O O O O H H N O N O H O H 2 H N O NH N O H N O R 3 OH NH O N NH O R 3 OH N H O O OH R 1 R 2 R 2 R 1 HO OH R 3 Cyclic Linear iSNAP Hits H N O NH N O H N O R 3 OH NH O N NH O R 3 OH N H O O OH R 1 R 2 R 2 R 1 HO OH R 3 Total Acidobactin Prediction Library = 576 Compounds
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Additional acidobactin Variants Additional acidobactin Variants Identified by iSNAP Identified by iSNAP
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Selective Targeting of Natural Product Bioactivity Space
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