Cluster scaffolds:

OH OH O O OH

1

NH2 OH HO

2

Putative metabolites:


Name Rank Metabolite Score Similarity MCS Score Post-Mod Score Post-Mod Info Source Link Smiles Molview Full Name Figure
Spirangien A1 6 0.58 0.5 0.64 0.55 Glyco:0/1 * 6-Ring:2/3 * Sphingo:1/1 * 5-Ring:0/3 MIBiG Source C/C=C(\C)C[C@H](C)[C@H](O)[C@@H](C)[C@H]1O[C@@]2(C[C@@H](OC)[C@H]1C)O[C@H]([C@@H](C)[C@@H](O)[C@@H](C)/C=C\C=C\C=C/C=C/C=C\[C@H](CC(=O)O)OC)[C@@H](C)C[C@@H]2O view Spirangien A1 OH O O O OH O HO O OH
FD-891 10 0.54 0.47 0.72 0.0 Glyco:0/1 * 6-Ring:0/3 * Sphingo:0/1 * 5-Ring:0/3 MIBiG Source CO[C@@H](C)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)CCC(C)[C@@H]1C/C=C\C=C/CC(O)C2O[C@H]2[C@@H](O)[C@H](C)/C=C(C)\C=C(\C)C(=O)O1 view FD-891 O OH OH HO O HO O O H
oligomycin 0 0.63 0.48 0.76 0.55 Glyco:0/1 * 6-Ring:2/3 * Sphingo:1/1 * 5-Ring:0/3 MIBiG Source CC[C@@H]1/C=C\C=C/C[C@H](C)[C@@H](O)[C@](C)(O)C(=O)[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@H](C)/C=C\C(=O)O[C@H]2[C@@H](C)[C@@H](CC1)O[C@@]1(CC[C@@H](C)[C@@H](C[C@H](C)O)O1)[C@@H]2C view oligomycin HO HO O HO O OH O O O OH O H H H
salinomycin 1 0.59 0.46 0.66 0.71 Glyco:0/1 * 6-Ring:3/3 * Sphingo:2/1 * 5-Ring:1/3 MIBiG Source CC[C@@H](C(=O)O)C1CC[C@H](C)[C@H]([C@@H](C)[C@H](O)[C@H](C)C(=O)[C@H](CC)[C@H]2O[C@@]3(C=C[C@@H](O)[C@@]4(CC[C@@](C)([C@H]5CC[C@](O)(CC)[C@H](C)O5)O4)O3)[C@H](C)C[C@@H]2C)O1 view salinomycin O OH HO O O HO OH O O O O
nemadectin 2 0.59 0.49 0.65 0.67 Glyco:0/1 * 6-Ring:2/3 * Sphingo:1/1 * 5-Ring:1/3 MIBiG Source CC1=C[C@H]2C(=O)O[C@H]3C[C@@H](C/C=C(/C)C[C@@H](C)/C=C\C=C4\CO[C@H]([C@@H]1O)[C@@]42O)OC1(C3)C[C@H](O)[C@H](C)[C@@H](/C(C)=C/C(C)C)O1 view nemadectin O O O HO HO O OH O H H H H
meridamycin 3 0.58 0.5 0.74 0.22 Glyco:0/1 * 6-Ring:1/3 * Sphingo:0/1 * 5-Ring:0/3 MIBiG Source CC/C1=C/C[C@@H](/C(C)=C/[C@@H](C)[C@@H](C)O)OC(=O)C2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H](CC[C@H]2C)C[C@H](O)[C@H](C)[C@@H](O)C[C@@H](O)C[C@H](O)/C(C)=C\[C@@H](C)CC(C)[C@@H]1O view meridamycin OH O O N O O OH O HO HO HO OH OH H
halstoctacosanolide 4 0.58 0.52 0.71 0.22 Glyco:0/1 * 6-Ring:1/3 * Sphingo:0/1 * 5-Ring:0/3 MIBiG Source CCC(O)C(C)C(O)CC(O)C(O)/C=C(\C)CC(C)C1CC(O)C(C)/C=C\C=C/CC(C)C(=O)CC2CCC(C)C(O)(C/C=C(C)\C=C(\C)C(O)C(=O)/C=C(/C)C(=O)O1)O2 view halstoctacosanolide OH OH OH OH HO O OH OH O O O O
tautomycin 5 0.58 0.45 0.69 0.55 Glyco:0/1 * 6-Ring:2/3 * Sphingo:1/1 * 5-Ring:0/3 MIBiG Source CO[C@@H]([C@H](O)CC(=O)[C@@H](C)[C@@H](O)CC[C@@H](C)[C@@H]1O[C@@]2(CC[C@@H]1C)CC[C@@H](C)[C@H](CC[C@H](C)C(C)=O)O2)[C@H](OC(=O)C[C@@H](O)C1=C(C)C(=O)OC1=O)C(C)C view tautomycin O OH O OH O O O O O HO O O O
rimocidin 7 0.57 0.45 0.71 0.4 Glyco:1/1 * 6-Ring:1/3 * Sphingo:0/1 * 5-Ring:0/3 MIBiG Source CCC[C@@H]1C/C=C\C=C/C=C\C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)CCCC(=O)C[C@@H](O)[C@H](CC)C(=O)O1)C[C@H](O)[C@H]2C(=O)O view rimocidin O O OH H2N OH O OH OH O OH O O HO O HO H
menaquinone 8 0.56 0.54 0.71 0.0 Glyco:0/1 * 6-Ring:0/3 * Sphingo:0/1 * 5-Ring:0/3 MIBiG Source CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=C(C)C(=O)c2ccccc2C1=O view menaquinone O O
JBIR-100 9 0.56 0.5 0.68 0.22 Glyco:0/1 * 6-Ring:1/3 * Sphingo:0/1 * 5-Ring:0/3 MIBiG Source C/C1=C/C(C)C(O)C(C)C/C(C)=C\C=C/CC(C(C)C(O)C(C)C2(O)CC(OC(=O)/C=C/C(=O)O)C(C)C(C(C)C)O2)OC(=O)\C(C)=C/1 view JBIR-100 HO OH HO O O O OH O O O
phenalamide 11 0.54 0.52 0.7 0.0 Glyco:0/1 * 6-Ring:0/3 * Sphingo:0/1 * 5-Ring:0/3 MIBiG Source CC(/C=C/C=C/C=C/C=C(\C)C(=O)NC(C)CO)=C\C(C)C(O)/C(C)=C/C(C)CCc1ccccc1 view phenalamide O NH HO OH
macrobrevin 12 0.54 0.52 0.68 0.0 Glyco:0/1 * 6-Ring:0/3 * Sphingo:0/1 * 5-Ring:0/3 MIBiG Source CCC(C)C(O)/C=C/C(C)=C/C=C/C(C)CC(C)C1CC(O)C(C)/C=C\C=C/C(C)C/C=C(/C)C(O)/C=C\CC(O)C(C)/C=C\C(=O)O1 view macrobrevin OH OH HO OH O O
concanamycin A 13 0.54 0.49 0.66 0.22 Glyco:0/1 * 6-Ring:1/3 * Sphingo:0/1 * 5-Ring:0/3 MIBiG Source C/C=C/[C@H]1O[C@@](O)([C@@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)/C(OC)=C\C(C)=C/[C@@H](C)[C@@H](O)[C@@H](CC)[C@@H](O)[C@H](C)C/C(C)=C\C=C/[C@@H]2OC)C[C@@H](O)[C@@H]1C view concanamycin A O OH OH O O O OH OH O OH
Etnangien 14 0.53 0.48 0.7 0.0 Glyco:0/1 * 6-Ring:0/3 * Sphingo:0/1 * 5-Ring:0/3 MIBiG Source COC1C(C)C(O)CC(=O)OC(C(C)C(O)/C=C(C)/C=C/C=C/C=C/C=C/C=C/CC(O)/C=C(\C)CCC(=O)O)CC(O)CCCC(O)C/C=C\C=C/CC(C)C(O)C1C view Etnangien O OH O O OH OH O HO HO OH OH
Elansolid A1 15 0.53 0.51 0.68 0.0 Glyco:0/1 * 6-Ring:0/3 * Sphingo:0/1 * 5-Ring:0/3 MIBiG Source COC(c1ccc(O)cc1)C1C(/C=C\C=C\C=C/C(O)C(C)C(O)C/C=C(C)/C=C/C(=O)O)C(C)=CC2C1C(C)(C)C[C@]2(C)O view Elansolid A1 O OH HO OH O OH OH
carotenoid 16 0.53 0.45 0.66 0.22 Glyco:1/1 * 6-Ring:0/3 * Sphingo:0/1 * 5-Ring:0/3 MIBiG Source CC(C)=CCCC(C)CCC[C@H](C)CCCC(C)CCCC[C@@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)(C)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O view carotenoid O O OH HO OH OH
mycolactone 17 0.53 0.55 0.64 0.0 Glyco:0/1 * 6-Ring:0/3 * Sphingo:0/1 * 5-Ring:0/3 MIBiG Source C/C1=C/C[C@H]([C@@H](C)C/C(C)=C/[C@@H](C)[C@H](O)C[C@@H](C)O)OC(=O)CCC[C@H](OC(=O)/C=C/C(C)=C/C(C)=C/C=C/C(C)=C/[C@H](O)[C@@H](O)C[C@H](C)O)[C@@H](C)C1 view mycolactone OH OH O O O O OH OH OH
sanglifehrin A 18 0.53 0.48 0.64 0.22 Glyco:0/1 * 6-Ring:1/3 * Sphingo:0/1 * 5-Ring:0/3 MIBiG Source CC[C@H]1C[C@H](C)[C@@]2(NC1=O)O[C@@H](C[C@H](O)[C@@H](C)CC/C=C/C=C(\C)[C@@H]1C/C=C\C=C/[C@H](O)[C@H](C)[C@@H](O)[C@@H](CCC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc3cccc(O)c3)C(=O)N3CCC[C@H](N3)C(=O)O1)[C@H](C)[C@H](O)[C@@H]2C view sanglifehrin A NH O O OH OH OH O O NH O NH OH O N NH O O OH H
Bafilomycin B1 19 0.53 0.48 0.64 0.22 Glyco:0/1 * 6-Ring:1/3 * Sphingo:0/1 * 5-Ring:0/3 MIBiG Source CO/C1=C/C(C)=C\[C@@H](C)[C@@H](O)[C@H](C)C/C(C)=C\C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O2)OC1=O view Bafilomycin B1 O HO O OH HO OH O O O
hitachimycin 20 0.52 0.47 0.69 0.0 Glyco:0/1 * 6-Ring:0/3 * Sphingo:0/1 * 5-Ring:0/3 MIBiG Source CO[C@H]1C[C@@H]2/C=C(C)\C=C/C=C\C(=O)N[C@@H](c3ccccc3)C/C=C\CC[C@H](O)CC(=O)C2=C1O view hitachimycin O O NH OH O OH H
clavaric acid 21 0.52 0.48 0.67 0.0 Glyco:0/1 * 6-Ring:0/3 * Sphingo:0/1 * 5-Ring:0/3 MIBiG Source C[C@H](CCC(O)C(C)(C)O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)C[C@@H](OC(=O)CC(C)(O)CC(=O)O)C(=O)C(C)(C)[C@@H]1CC3 view clavaric acid HO OH O O HO O OH O H
naphthomycin 22 0.51 0.46 0.67 0.0 Glyco:0/1 * 6-Ring:0/3 * Sphingo:0/1 * 5-Ring:0/3 MIBiG Source C/C1=C/C[C@H](O)/C=C\[C@H](C)[C@H](O)[C@@H](C)/C=C(/C)C(=O)c2c(O)c(C)cc3c2C(=O)C(Cl)=C(NC(=O)/C(C)=C\C=C/C=C\[C@H](C)[C@@H](O)CC1=O)C3=O view naphthomycin OH OH O OH O Cl NH O HO O O H H H H H H
Soraphen 23 0.51 0.45 0.63 0.22 Glyco:0/1 * 6-Ring:1/3 * Sphingo:0/1 * 5-Ring:0/3 MIBiG Source *[C@@H]1/C=C\C(C)[C@@H]2O[C@@](O)([C@H](C)C(=O)O[C@H](c3ccccc3)CCCC[C@@H]1*)[C@H](*)[C@@H](O)[C@@H]2C view Soraphen * O OH O O * * OH H
thailandamide A 24 0.5 0.5 0.63 0.0 Glyco:0/1 * 6-Ring:0/3 * Sphingo:0/1 * 5-Ring:0/3 MIBiG Source CO[C@H](/C(C)=C/C=C/C=C(C)/C=C/C[C@H](O)CC(=O)/C=C/C=C(C)/C=C/[C@@H](C)NC(=O)[C@H](C)C/C=C/C[C@@H](O)Cc1ccc(O)cc1)[C@@H](C)C(=O)O view thailandamide A O OH O NH O HO OH O OH
thailandamide B 25 0.5 0.5 0.63 0.0 Glyco:0/1 * 6-Ring:0/3 * Sphingo:0/1 * 5-Ring:0/3 MIBiG Source CO[C@H](/C(C)=C/C=C/C=C(C)/C=C/C[C@H](O)CC(=O)/C=C\C=C(C)\C=C\[C@@H](C)NC(=O)[C@H](C)C/C=C/C[C@@H](O)Cc1ccc(O)cc1)[C@@H](C)C(=O)O view thailandamide B O OH O NH O HO HO O OH
patellazole 26 0.5 0.5 0.62 0.0 Glyco:0/1 * 6-Ring:0/3 * Sphingo:0/1 * 5-Ring:0/3 MIBiG Source CCC(C)OC(=O)C1(C)CCC(C)CC(O)C(C)C(=O)C(C)/C=C\CC(C)C(O)C(O)C(OC)/C(C)=C\C=C/C(C)C(C(C)(O)/C=C(/C)Cc2csc(C3(C)OC3C)n2)OC1=O view patellazole O O HO O OH OH O OH S O N O O
thailandamide lactone 27 0.5 0.46 0.61 0.22 Glyco:0/1 * 6-Ring:0/3 * Sphingo:0/1 * 5-Ring:1/3 MIBiG Source CO[C@H]1[C@@H](C)C(=O)O[C@@]1(C)/C=C/C=C/C(C)=C/C=C/C(O)=C/C(=O)/C=C/C=C(C)/C=C/[C@@H](C)NC(=O)[C@H](C)C/C=C/C[C@@H](O)Cc1ccc(O)cc1 view thailandamide lactone