SeMPI 2.0

Cluster scaffolds:

H2N O NH2 O NH O NH O NH2 O NH O NH2 O NH HO O NH HO O NH OH O NH O H2N O NH O NH SH O NH SH

2

NH2 O OH O NH NH2 O N O HO

1

Putative metabolites:


Name Rank Metabolite Score Similarity MCS Score Post-Mod Score Post-Mod Info Source Link Smiles Molview Full Name Figure
mycosubtilin 0 0.53 0.64 0.58 0.0 Glyco:0/2 MIBiG Source CCC(C)CCCCCCCCCCC1CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1 view mycosubtilin O NH NH2 O O NH NH2 O O N O NH HO O NH NH2 O O NH H2N O O NH OH O NH NH2 O O NH H
colistin B 1 0.53 0.66 0.56 0.0 Glyco:0/2 MIBiG Source CC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O view colistin B O NH H2N O NH O NH NH2 O NH NH O OH NH O NH2 NH O NH2 NH O NH O NH O NH2 NH O OH
iturin 2 0.52 0.59 0.6 0.0 Glyco:0/2 MIBiG Source CCCCCCCCCCCC1CC(=O)NC(CC(N)=O)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CC(N)=O)C(=O)NC(CCC(N)=O)C(=O)N2CCCC2C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)N1 view iturin O NH NH2 O O NH OH O NH NH2 O O NH NH2 O O N O NH NH2 O O NH OH O NH
viscosin 3 0.52 0.66 0.55 0.0 Glyco:0/2 MIBiG Source CCCCCCC[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H]1C(=O)N[C@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@@H]1C view viscosin HO O NH O NH O HO O NH O NH O NH O NH OH O NH O NH OH O NH O O
WLIP 4 0.52 0.66 0.55 0.0 Glyco:0/2 MIBiG Source CCCCCCC[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H]1C(=O)N[C@H](C(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@@H]1C view WLIP HO O NH O NH O HO O NH O NH O NH O NH OH O NH O NH OH O NH O O
massetolide A 5 0.52 0.66 0.54 0.0 Glyco:0/2 MIBiG Source CCCCCCC[C@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H]1C(=O)N[C@H]([C@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC)C(=O)O[C@@H]1C view massetolide A HO O NH O NH O HO O NH O NH O NH O NH OH O NH O NH OH O NH O O
colistin A 6 0.52 0.66 0.54 0.0 Glyco:0/2 MIBiG Source CC[C@@H](C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O view colistin A O NH H2N O NH O NH NH2 O NH NH O HO NH O NH2 NH O NH2 NH O NH O NH O NH2 NH O OH
bacillomycin D 7 0.51 0.6 0.58 0.0 Glyco:0/2 MIBiG Source CCC(C)CCCCCCCCCCC1CC(=O)NC(CC(N)=O)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NCCCCC(=O)NC(CC(N)=O)C(=O)NC(C(C)O)C(=O)N1 view bacillomycin D O NH H2N O O NH OH O NH NH2 O O NH NH2 O O NH O NH NH2 O O NH OH O NH
cichofactin A 8 0.51 0.61 0.56 0.0 Glyco:0/2 MIBiG Source CCCCCCCC(O)CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C view cichofactin A OH O NH NH N O NH O NH O NH NH2 O O NH O NH NH2 O O NH O NH O NH O HO
Arthrofactin A 9 0.51 0.67 0.52 0.0 Glyco:0/2 MIBiG Source CCCCCCC[C@H](O)CC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CO)C(=O)NC(CC(C)C)C(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(=O)O)C(=O)O[C@@H]1C view Arthrofactin A HO O NH O NH O OH O NH O NH O NH O NH OH O NH O NH OH O NH O NH O NH O OH O O
Poaeamide B 10 0.51 0.66 0.52 0.0 Glyco:0/2 MIBiG Source CCCCCCCC(O)CC(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC1C(=O)NC(C(C)CC)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(C(C)CC)C(=O)OC1C view Poaeamide B OH O NH O NH O OH O NH O NH O NH O NH OH O NH O NH O NH HO O NH O O
poaeamide A 11 0.51 0.66 0.52 0.0 Glyco:0/2 MIBiG Source CCCCCCC[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@@H]1C view poaeamide A OH O NH O NH O OH O NH O NH O NH O NH OH O NH O NH O NH HO O NH O O
Orfamide C 12 0.51 0.66 0.52 0.0 Glyco:0/2 MIBiG Source CCCCCCCCC[C@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H]1C(=O)N[C@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C view Orfamide C OH O NH O NH O OH O NH O NH O NH O NH OH O NH O NH O NH HO O NH O O
WAP-8294A2 (lotilibcin) 13 0.51 0.68 0.51 0.0 Glyco:0/2 MIBiG Source CC(C)CCC[C@@H]1CC(=O)N[C@@H](CO)C(=O)N[C@H]([C@@H](O)C(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CCCN)C(=O)N(C)[C@@H](C(C)C)C(=O)O1 view WAP-8294A2 (lotilibcin) O NH OH O NH HO NH2 O O NH HO O NH O N O NH O NH NH2 O NH O OH O NH NH2 O O NH NH O NH NH2 O N O O
cichofactin B 14 0.5 0.6 0.55 0.0 Glyco:0/2 MIBiG Source CCCCCCCCCC(O)CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C view cichofactin B OH O NH NH N O NH O NH O NH NH2 O O NH O NH NH2 O O NH O NH O NH O OH
polymyxin B 15 0.5 0.62 0.53 0.0 Glyco:0/2 MIBiG Source CCC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O view polymyxin B