Cluster scaffolds:

HO HO OH OH OH O OH

1

O OH HO O OH

2

Putative metabolites:


Name Rank Metabolite Score Similarity MCS Score Post-Mod Score Post-Mod Info Source Link Smiles Molview Full Name Figure
nystatin A1 0 0.74 0.63 0.76 1.0 Glyco:1/1 * 6-Ring:1/1 MIBiG Source C[C@@H]1OC(=O)C[C@H](O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@]2(O)C[C@H](O)[C@@H](C(=O)O)[C@H](C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)/C=C\C=C/C=C\C=C/CC/C=C\C=C/[C@H](C)[C@@H](O)[C@H]1C)O2 view nystatin A1 O O HO OH OH OH OH OH OH O OH O O OH NH2 HO HO O H
Amphotericin B 1 0.73 0.58 0.77 1.0 Glyco:1/1 * 6-Ring:1/1 MIBiG Source CC1OC(O[C@H]2/C=C\C=C/C=C\C=C/C=C\C=C/C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(=O)O)[C@H](C2)O3)C(O)C(N)C1O view Amphotericin B O O HO O O OH OH OH OH OH OH OH O OH O OH NH2 OH H
brasilinolide C 2 0.65 0.48 0.69 1.0 Glyco:1/1 * 6-Ring:1/1 MIBiG Source C[C@@H]1O[C@@H](O[C@@H](C)[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)/C=C\C[C@H](O)C[C@H](O)C[C@@H](O)CC[C@@H](C)[C@H](O)C[C@]3(O)O[C@H](C[C@@H](O)C[C@H](O)CCC[C@H](O)[C@@H]4O[C@H]4[C@@H]2C)C[C@H](O)[C@H]3O)C[C@H](O)[C@@H]1O view brasilinolide C O O OH OH O O OH OH OH OH OH O OH OH HO O OH OH OH OH H H H
rimocidin 3 0.64 0.55 0.62 1.0 Glyco:1/1 * 6-Ring:1/1 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
candicidin 4 0.63 0.5 0.71 0.67 Glyco:1/1 * 6-Ring:0/1 MIBiG Source CC1/C=C\C=C/C=C\C=C/C=C\C=C/C=C\C(OC2OC(C)C(O)C(N)C2O)CC(O)C(C(=O)O)C(O)CC(=O)CC(O)CC(O)CC(O)CC(=O)CCCC(=O)CC(=O)OC1C(C)CC(C)C(O)CC(=O)c1ccc(N)cc1 view candicidin O O OH H2N HO HO O OH HO O OH OH OH O O O O OH O NH2
Sorangicin A 5 0.62 0.51 0.74 0.5 Glyco:0/1 * 6-Ring:2/1 MIBiG Source C/C(=C\C(C)CCCCC(=O)O)[C@@H]1O[C@@H]2C=CC1OC(=O)/C=C\C=C/C=C\[C@H]1OC3C[C@@H]1O[C@@H](/C=C\CC1O[C@H](C[C@H](O)C1C)[C@@H](O)[C@@H](O)/C=C\CC/C=C\C2)C3C view Sorangicin A O OH O O O O O O HO HO HO H H H H H H H H
macrolactin 1b 6 0.62 0.56 0.66 0.67 Glyco:1/1 * 6-Ring:0/1 MIBiG Source C[C@@H]1CCC/C=C\C=C/[C@H](O)C[C@@H](O)C/C=C\C=C/[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C/C=C\C=C/C(=O)O1 view macrolactin 1b HO OH O O OH OH OH OH O O
macrolactin 1c 7 0.62 0.56 0.66 0.67 Glyco:1/1 * 6-Ring:0/1 MIBiG Source CC1CCC/C=C\C=C/C(OC2OC(CO)C(O)C(O)C2O)CC(O)C/C=C\C=C/C(O)C/C=C\C=C/C(=O)O1 view macrolactin 1c O O OH HO OH OH HO OH O O
kirromycin 8 0.6 0.48 0.67 0.67 Glyco:0/1 * 6-Ring:1/1 MIBiG Source C/C=C\C=C\[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(\C)[C@@H](OC)[C@@H](C)[C@@H]2O[C@H](/C=C/C=C/C=C(C)/C(O)=C3/C(=O)C=CNC3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)C1(C)C view kirromycin O OH O NH O O OH O NH O OH OH OH OH
ECO-02301 9 0.6 0.51 0.65 0.67 Glyco:1/1 * 6-Ring:0/1 MIBiG Source CC(/C=C/CC/C=C/C=C/C=C/C=C/C(=O)NC1=C(O)CCC1=O)C(O)C(C)C(O)/C=C/C=C/C=C/C=C/C=C/CC(O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(C)C(=O)CC(O)CC(O)CC(O)/C=C/CC(O)CC(O)CC(O)CC(O)/C=C/CC(O)CC(O)CCCN view ECO-02301 O NH OH O OH OH O O OH OH OH O HO HO HO HO HO HO HO HO HO H2N
halstoctacosanolide 10 0.6 0.54 0.62 0.67 Glyco:0/1 * 6-Ring:1/1 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
filipin 11 0.59 0.58 0.74 0.0 Glyco:0/1 * 6-Ring:0/1 MIBiG Source CCCCC[C@@H](O)[C@H]1C(=O)O[C@H](C)[C@@H](O)/C=C\C=C/C=C\C=C/C=C(/C)[C@@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1O view filipin OH O O HO OH OH OH OH OH OH HO
meridamycin 12 0.59 0.5 0.63 0.67 Glyco:0/1 * 6-Ring:1/1 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
pimaricin 13 0.59 0.48 0.57 1.0 Glyco:1/1 * 6-Ring:1/1 MIBiG Source C[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)C[C@H]3O[C@@H]3/C=C\C(=O)O1)C[C@H](O)[C@H]2C(=O)O view pimaricin O O OH NH2 HO O OH OH O O O OH O OH H H H
Spirangien A1 14 0.57 0.52 0.63 0.5 Glyco:0/1 * 6-Ring:2/1 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
Etnangien 15 0.56 0.63 0.65 0.0 Glyco:0/1 * 6-Ring:0/1 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
macrolactin 1a 16 0.55 0.53 0.71 0.0 Glyco:0/1 * 6-Ring:0/1 MIBiG Source C[C@@H]1CCC/C=C\C=C/[C@@H](O)C[C@@H](O)C/C=C\C=C/[C@H](O)C/C=C\C=C/C(=O)O1 view macrolactin 1a HO HO OH O O
oligomycin 17 0.55 0.47 0.63 0.5 Glyco:0/1 * 6-Ring:2/1 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
concanamycin A 18 0.55 0.46 0.58 0.67 Glyco:0/1 * 6-Ring:1/1 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
macrolactin 3a 19 0.54 0.51 0.7 0.0 Glyco:0/1 * 6-Ring:0/1 MIBiG Source C[C@@H]1CCC/C=C\C=C/C(=O)C[C@@H](O)C/C=C\C=C/[C@@H](O)C/C=C\C=C/C(=O)O1 view macrolactin 3a O HO OH O O
Onnamide A 20 0.54 0.47 0.6 0.5 Glyco:0/1 * 6-Ring:2/1 MIBiG Source C=C1C[C@](OC)([C@H](O)C(=O)N[C@H]2OCO[C@H]3[C@@H]2O[C@H](C[C@H](O)CCC/C=C/C=C/C=C/C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C(C)(C)[C@@H]3OC)O[C@H](C)[C@@H]1C view Onnamide A O HO O NH O O O OH O NH N H2N NH2 O HO O O H H
mycolactone 21 0.53 0.49 0.7 0.0 Glyco:0/1 * 6-Ring:0/1 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
JBIR-100 22 0.53 0.46 0.54 0.67 Glyco:0/1 * 6-Ring:1/1 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
reveromycin 23 0.52 0.46 0.56 0.5 Glyco:0/1 * 6-Ring:2/1 MIBiG Source CCCC[C@@]1(OC(=O)CCC(=O)O)CC[C@]2(CC[C@H](C)[C@@H](C/C=C(C)/C=C/[C@H](O)C(C)/C=C/C(=O)O)O2)O[C@H]1/C=C/C(C)=C/C(=O)O view reveromycin O O O HO OH O HO O O O OH
alpha-lipomycin 24 0.52 0.46 0.52 0.67 Glyco:1/1 * 6-Ring:0/1 MIBiG Source CC(/C=C/C=C/C=C/C=C/C(=O)C1=C(O)C(CCC(=O)O)N(C)C1=O)=C\C(C)C(O[C@H]1C[C@H](O)[C@H](O)[C@@H](C)O1)C(C)C view alpha-lipomycin O OH O OH N O O OH OH O
bacillaene 45 0.45 0.51 0.52 0.0 Glyco:0/1 * 6-Ring:0/1 MIBiG Source C/C(=C/C=C/C=C/C(C)C(=O)O)NC(=O)CC(O)/C(C)=C\C=C/C=C(C)/C=C/C=C\CCCNC(=O)C(O)CC(C)C view bacillaene