SeMPI 2.0

Cluster scaffolds:

HO OH OH OH OH O NH SH

1

Putative metabolites:


Name Rank Metabolite Score Similarity MCS Score Post-Mod Score Post-Mod Info Source Link Smiles Molview Full Name Figure
macrolactin 1b 36 0.54 0.46 0.49 1.0 Non detected. 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 37 0.53 0.43 0.49 1.0 Non detected. 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
botcinic acid 38 0.53 0.45 0.47 1.0 Non detected. MIBiG Source CCCC[C@H](O)/C=C/C(=O)O[C@H]1[C@H](C)O[C@](C)([C@@H](O)[C@@H](C)C(=O)O)[C@@H](O)[C@@H]1C view botcinic acid OH O O O OH O OH OH
diaphorin 39 0.52 0.45 0.46 1.0 Non detected. MIBiG Source C=C1C[C@](OC)(C(O)C(=O)NC(O)[C@@H]2C[C@@H](O)C(C)(C)[C@@H](CC(O)CO)O2)O[C@H](C)[C@@H]1C view diaphorin O OH O NH OH HO OH OH O O
Bicyclomycin 40 0.51 0.4 0.47 1.0 Non detected. MIBiG Source C=C1CCO[C@@]2([C@@H](O)[C@@](C)(O)CO)NC(=O)[C@]1(O)NC2=O view Bicyclomycin O OH OH OH NH O OH NH O
lincomycin 41 0.5 0.46 0.41 1.0 Non detected. MIBiG Source CCC[C@@H]1C[C@@H](C(=O)N[C@@H](C(C)O)C2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1 view lincomycin O NH OH O S OH OH HO N
Cmc-thuggacin B 1 0.66 0.44 0.73 1.0 Non detected. MIBiG Source C/C=C(C)/C=C(\C)CC(C)C1OC(=O)/C(C)=C\c2csc(n2)C(CO)C(O)CC(O)/C=C\C=C/CC(O)C1O view Cmc-thuggacin B O O S N HO HO HO OH OH
cycloheximide 2 0.65 0.41 0.75 1.0 Non detected. MIBiG Source C[C@H]1C[C@H](C)C(=O)[C@H]([C@H](O)CC2CC(=O)NC(=O)C2)C1 view cycloheximide O OH O NH O
Cmc-thuggacin A 3 0.65 0.43 0.73 1.0 Non detected. MIBiG Source C/C=C(C)/C=C(\C)CC(C)C(O)C(O)C1C/C=C\C=C/C(O)CC(O)C(CO)c2nc(cs2)/C=C(/C)C(=O)O1 view Cmc-thuggacin A OH OH OH OH OH N S O O
non-acetylated open-chain sophorolipid 42 0.48 0.39 0.41 1.0 Non detected. MIBiG Source CC(CCCCCC/C=C\CCCCCCCC(=O)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O view non-acetylated open-chain sophorolipid O OH O O HO OH OH O O OH OH OH OH
nosperin 43 0.47 0.41 0.39 1.0 Non detected. MIBiG Source C=C1C[C@](OC)([C@H](O)C(=O)N/C=C/C(CO)[C@@H](O)C(C)C(=O)N2CCC[C@H]2[C@H](O)CC(N)=O)O[C@H](C)[C@@H]1C view nosperin O OH O NH HO OH O N OH H2N O O
xenolozoyenone 4 0.64 0.41 0.73 1.0 Non detected. MIBiG Source CCCCCC/C=C/C=C/C=C/C(O)=C1\C(=O)CN(O)C1=O view xenolozoyenone OH O N HO O
deoxynivalenol 5 0.64 0.4 0.72 1.0 Non detected. MIBiG Source CC1=C[C@H]2O[C@@H]3[C@H](O)C[C@@](C)([C@]34CO4)[C@@]2(CO)[C@H](O)C1=O view deoxynivalenol O HO O OH OH O H H
isotrichotriol 6 0.63 0.43 0.69 1.0 Non detected. MIBiG Source CC1=CC(O)[C@@](C)([C@@]2(C)C[C@@H](O)[C@@H](O)C23CO3)CC1 view isotrichotriol OH OH OH O
9-methylstreptimidone 0 0.66 0.44 0.73 1.0 Non detected. MIBiG Source C/C=C\C(C)=C\[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1 view 9-methylstreptimidone O OH O NH O
salinosporamide A 7 0.63 0.45 0.68 1.0 Non detected. MIBiG Source C[C@@]12OC(=O)[C@]1(C(O)[C@@H]1C=CCCC1)NC(=O)[C@@H]2CCCl view salinosporamide A O O OH NH O Cl
Thuggacin A 8 0.62 0.39 0.7 1.0 Non detected. MIBiG Source C/C=C(C)/C=C(\C)C(O)C(C)[C@@H](O)[C@H](O)[C@@H]1C/C=C\C=C/[C@@H](O)C[C@H](O)[C@@H](C)c2nc(cs2)/C=C(/CCCCCC)C(=O)O1 view Thuggacin A OH OH OH OH OH N S O O
8,9-dihydro-9R-hydroxy-LTM 9 0.62 0.4 0.68 1.0 Non detected. MIBiG Source C/C(=C\[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1)[C@@H]1OC(=O)/C=C\CC/C=C\C[C@@H](O)[C@@H]1C view 8,9-dihydro-9R-hydroxy-LTM O OH O NH O O O HO
apotrichodiol 10 0.62 0.42 0.67 1.0 Non detected. MIBiG Source CC1=C[C@@H]2O[C@]3(CO)C[C@H](O)C[C@]3(C)[C@@]2(C)CC1 view apotrichodiol O HO HO H
brefeldin A 11 0.62 0.47 0.64 1.0 Non detected. MIBiG Source C[C@H]1CCC/C=C\[C@@H]2C[C@H](O)C[C@H]2[C@H](O)/C=C\C(=O)O1 view brefeldin A HO HO O O H H
nivalenol 12 0.61 0.42 0.66 1.0 Non detected. MIBiG Source CC1=C[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@@](C)([C@]34CO4)[C@@]2(CO)[C@H](O)C1=O view nivalenol O HO HO O OH OH O H H
E-837 31 0.57 0.42 0.58 1.0 Non detected. MIBiG Source C/C=C(\C)C(O)C(C)/C=C/C=C(\C)CCC(O)CC1=C(C)C(=O)C(C)(O)O1 view E-837 OH OH O OH O
Aurafuron A 32 0.57 0.42 0.58 1.0 Non detected. MIBiG Source CC1=C(CC(O)/C=C\C=C\C(C)C(O)/C(C)=C/CC(C)C)OC(C)(O)C1=O view Aurafuron A OH HO O OH O
SCB1 33 0.56 0.42 0.56 1.0 Non detected. MIBiG Source CC(C)CCCC[C@H](O)[C@H]1C(=O)OC[C@H]1CO view SCB1 OH O O HO
bactobolin 34 0.55 0.39 0.56 1.0 Non detected. MIBiG Source C[C@H](N)C(=O)N[C@@H]1[C@H]2C(=C(O)C[C@@H](O)[C@@H]2O)C(=O)O[C@]1(C)C(Cl)Cl view bactobolin NH2 O NH HO OH OH O O Cl Cl H
macrolactin 3a 35 0.55 0.4 0.54 1.0 Non detected. 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
cyclooctatin 13 0.61 0.42 0.65 1.0 Non detected. MIBiG Source CC(C)C1CCC2(C)CC3C(CO)CC(O)C3C(C)(O)C/C=C/12 view cyclooctatin HO OH HO
betaenone A 14 0.6 0.39 0.66 1.0 Non detected. MIBiG Source CCC(C)C1C2(C)C(=O)/C(=C\O)C(O)(C3CC(C)(O)CC(C)C32)C1(C)O view betaenone A O HO OH OH HO
aphidicolin 15 0.6 0.41 0.65 1.0 Non detected. MIBiG Source C[C@]12CC[C@@H](O)[C@@](C)(CO)[C@@H]1CC[C@H]1C[C@@H]3C[C@@]12CC[C@]3(O)CO view aphidicolin HO OH OH OH H H H
Cinnabaramide 16 0.6 0.42 0.64 1.0 Non detected. MIBiG Source CCCCCC[C@H]1C(=O)N[C@@]2([C@@H](O)[C@@H]3C=CCCC3)C(=O)O[C@@]12C view Cinnabaramide O NH OH O O
8,9-dihydro-8S-hydroxy-LTM 17 0.6 0.41 0.64 1.0 Non detected. MIBiG Source C/C(=C\[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1)[C@@H]1OC(=O)/C=C\CC/C=C\[C@@H](O)C[C@@H]1C view 8,9-dihydro-8S-hydroxy-LTM O OH O NH O O O OH
betaenone B 18 0.6 0.41 0.64 1.0 Non detected. MIBiG Source CC[C@@H](C)[C@H]1[C@](C)(O)C(=O)[C@H]2C[C@](C)(O)C[C@@H](C)[C@@H]2[C@@]1(C)C(=O)CCO view betaenone B OH O OH O OH H H
filipin 19 0.59 0.42 0.61 1.0 Non detected. 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
zwittermycin A 20 0.59 0.45 0.6 1.0 Non detected. MIBiG Source NC(=O)NC[C@H](NC(=O)[C@H](O)[C@@H](O)[C@@H](N)[C@@H](O)C[C@H](O)[C@H](N)CO)C(N)=O view zwittermycin A NH2 O NH NH O OH OH NH2 OH OH NH2 OH NH2 O
gibberellin A3 21 0.58 0.4 0.62 1.0 Non detected. MIBiG Source C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O view gibberellin A3 HO OH O O O HO H H
fostriecin 22 0.58 0.4 0.62 1.0 Non detected. MIBiG Source C[C@@](O)(/C=C/[C@@H]1CC=CC(=O)O1)[C@@H](C[C@@H](O)/C=C\C=C/C=C/CO)OP(=O)(O)O view fostriecin OH O O OH HO O P O HO OH
Wortmanamide 23 0.58 0.41 0.61 1.0 Non detected. MIBiG Source C[C@@H](O)C/C=C/CCCCCCCC/C=C/C(=O)NCCCCC(=O)O view Wortmanamide OH O NH O OH
SCB2 24 0.58 0.41 0.61 1.0 Non detected. MIBiG Source CCCCCCC[C@H](O)[C@H]1C(=O)OC[C@H]1CO view SCB2 OH O O HO
SCB3 25 0.58 0.42 0.59 1.0 Non detected. MIBiG Source CCC(C)CCCC[C@H](O)[C@H]1C(=O)OC[C@H]1CO view SCB3 OH O O HO
E-492 26 0.58 0.46 0.57 1.0 Non detected. MIBiG Source C/C=C(\C)C(O)C(C)/C=C/C=C/CCC(O)CC1=C(C)C(=O)C(O)(C(C)O)O1 view E-492 OH OH O OH HO O
macrolactin 1a 27 0.58 0.47 0.56 1.0 Non detected. 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
E-975 28 0.58 0.46 0.56 1.0 Non detected. MIBiG Source CC/C=C(\C)C(O)C(C)/C=C/C=C/CCC(O)CC1=C(C)C(=O)C(O)(C(C)O)O1 view E-975 OH OH O OH HO O
cornexistin 29 0.57 0.41 0.59 1.0 Non detected. MIBiG Source C/C=C1/CC2=C(C(=O)OC2=O)[C@@H](CCC)[C@H](O)C(=O)C[C@@H]1O view cornexistin O O O HO O OH
pseurotin 30 0.57 0.4 0.59 1.0 Non detected. MIBiG Source CC/C=C\[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O view pseurotin HO OH O O O NH O O OH
eponemycin 44 0.47 0.4 0.39 1.0 Non detected. MIBiG Source C=C(C)C[C@H](NC(=O)C(CO)NC(=O)CCCCC(C)C)C(=O)[C@@]1(CO)CO1 view eponemycin NH O OH NH O O OH O
capsular polysaccharide 45 0.45 0.43 0.33 1.0 Non detected. MIBiG Source CCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@](O)(OP(=O)(O)O)C1(O)O view capsular polysaccharide O O OH O O OH OH OH OH OH O P O OH HO OH HO
ribostamycin 46 0.44 0.39 0.33 1.0 Non detected. MIBiG Source NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O view ribostamycin NH2 O O NH2 NH2 HO O O HO HO OH NH2 OH OH
validamycin 47 0.44 0.4 0.32 1.0 Non detected. MIBiG Source OCC1=C[C@H]([NH2+][C@H]2C[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O view validamycin OH NH2+ HO O O OH HO HO OH HO OH HO OH OH
validamycin A 48 0.44 0.4 0.32 1.0 Non detected. MIBiG Source C.OCC1=C[C@H](N[C@H]2C[C@H](CO)[C@@H](O[C@@H]3OC(CO)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O view validamycin A CH4 OH NH HO O O OH HO HO OH HO OH HO OH OH
serinocyclin A 49 0.42 0.39 0.3 1.0 Non detected. MIBiG Source NCC[C@H](O)C[C@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C2(CC2)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC(=O)CCNC1=O view serinocyclin A NH2 OH NH O OH NH O OH N O NH O OH NH O OH NH O NH O H

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