SeMPI 2.0

Cluster scaffolds:

O O O HO O NH OH O NH OH O NH NH O NH O OH O NH O OH O NH NH OH O NH O OH O O OH O NH O NH O NH2 O NH O OH O NH NH O OH

1

Putative metabolites:


Name Rank Metabolite Score Similarity MCS Score Post-Mod Score Post-Mod Info Source Link Smiles Molview Full Name Figure
lipopeptide 8D1-1 0 0.69 0.78 0.55 1.0 Non detected. MIBiG Source CCCC1OC1C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(O)CON)c1ccc(O)cc1)[C@@H](C)O view lipopeptide 8D1-1 O O NH OH O NH O NH NH O NH O HO O NH O OH O NH O NH O OH O NH O NH O NH O OH O NH NH O OH HO O NH2 OH OH
lipopeptide 8D1-2 1 0.69 0.78 0.54 1.0 Non detected. MIBiG Source CCCC(O)C(O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(O)CON)c1ccc(O)cc1)[C@@H](C)O view lipopeptide 8D1-2 HO OH O NH OH O NH O NH NH O NH O OH O NH O OH O NH O NH O OH O NH O NH O NH O OH O NH NH O OH OH O NH2 OH OH
CDA4b 2 0.68 0.74 0.55 1.0 Non detected. MIBiG Source CCCC1OC1C(=O)N[C@@H](CO)C(=O)N[C@@H]1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](c2ccc(O)cc2)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H]([C@H](O)C(N)=O)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O[C@@H]1C view CDA4b O O NH OH O NH O NH NH O NH O OH O NH O OH O NH HO O NH O HO O NH O NH HO NH2 O O NH O OH O NH NH O O
CDA1b 3 0.67 0.74 0.54 1.0 Non detected. MIBiG Source CCCC1OC1C(=O)N[C@@H](CO)C(=O)N[C@@H]1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](c2ccc(O)cc2)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H]([C@H](OP(=O)(O)O)C(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O[C@@H]1C view CDA1b O O NH OH O NH O NH NH O NH O OH O NH O OH O NH HO O NH O HO O NH O NH O P O OH OH NH2 O O NH O OH O NH NH O O
CDA3b 4 0.61 0.73 0.43 1.0 Non detected. MIBiG Source C=C(O)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)C2OC2CCC)[C@@H](C)OC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]([C@H](O)C(N)=O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](c2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC1=O view CDA3b HO NH O NH NH O NH O OH NH O O O O NH NH O O OH NH O OH H2N O NH O NH O O HO NH O HO NH O O OH NH O

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