SeMPI 2.0

Cluster scaffolds:

O NH

1

Putative metabolites:


Name Rank Metabolite Score Similarity MCS Score Post-Mod Score Post-Mod Info Source Link Smiles Molview Full Name Figure
tabtoxin 12 0.56 0.31 0.64 1.0 Non detected. MIBiG Source C[C@@H](O)[C@H](NC(=O)[C@@H](N)CC[C@]1(O)CNC1=O)C(=O)O view tabtoxin OH NH O NH2 OH NH O O OH
clavulanic acid 13 0.55 0.32 0.61 1.0 Non detected. MIBiG Source O=C(O)[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21 view clavulanic acid O OH HO O O N H
citrulline 0 0.64 0.4 0.72 1.0 Non detected. MIBiG Source NC(=O)NCCC[C@H](N)C(=O)O view citrulline H2N O NH NH2 O OH
cycloheximide 1 0.61 0.31 0.73 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
2-hydroxyethylclavam 2 0.61 0.33 0.72 1.0 Non detected. MIBiG Source O=C1C[C@@H]2O[C@@H](CCO)CN12 view 2-hydroxyethylclavam O O HO N H
9-methylstreptimidone 3 0.59 0.29 0.72 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
isoflavipucine 4 0.58 0.32 0.67 1.0 Non detected. MIBiG Source Cc1cc2c(c(=O)[nH]1)OC(C(=O)CC(C)C)O2 view isoflavipucine O NH O O O
thienamycin 14 0.54 0.3 0.61 1.0 Non detected. MIBiG Source C[C@@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(SCCN)C[C@H]12 view thienamycin OH O N O HO S NH2 H
bactobolin 15 0.54 0.29 0.61 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
desosamine 16 0.54 0.3 0.6 1.0 Non detected. MIBiG Source C[C@@H]1C[C@H](N(C)C)[C@@H](O)[C@H](O)O1 view desosamine N OH OH O
dihydroisoflavipucine 5 0.57 0.3 0.67 1.0 Non detected. MIBiG Source Cc1cc2c(c(=O)[nH]1)OC(C(O)CC(C)C)O2 view dihydroisoflavipucine O NH O OH O
salinosporamide A 6 0.57 0.28 0.67 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
Alanylclavam 7 0.57 0.32 0.66 1.0 Non detected. MIBiG Source N[C@@H](C[C@H]1CN2C(=O)C[C@@H]2O1)C(=O)O view Alanylclavam NH2 N O O O HO H
2-Hydroxymethylclavam 8 0.57 0.35 0.63 1.0 Non detected. MIBiG Source O=C1C[C@@H]2O[C@@H](CO)CN12 view 2-Hydroxymethylclavam O O OH N H
FR900098 9 0.57 0.38 0.61 1.0 Non detected. MIBiG Source CC(=O)N(O)CCCP(=O)(O)O view FR900098 O N OH P O OH OH
Clavam-2-carboxylate 10 0.57 0.37 0.61 1.0 Non detected. MIBiG Source O=C(O)[C@H]1CN2C(=O)C[C@@H]2O1 view Clavam-2-carboxylate O OH N O O H
3-methylarginine 11 0.56 0.32 0.64 1.0 Non detected. MIBiG Source CC(CC[NH+]=C(N)N)C([NH3+])C(=O)[O-] view 3-methylarginine NH+ H2N NH2 NH3+ O O-
desosamine 17 0.54 0.3 0.6 1.0 Non detected. MIBiG Source CC1CC(N(C)C)C(O)C(O)O1 view desosamine N OH OH O
2-Formyloxymethylclavam 18 0.54 0.31 0.59 1.0 Non detected. MIBiG Source O=COC[C@H]1CN2C(=O)C[C@@H]2O1 view 2-Formyloxymethylclavam O O N O O H
cetoniacytone A 19 0.54 0.31 0.59 1.0 Non detected. MIBiG Source CC(=O)NC1=CC(=O)[C@]2(CO)O[C@@H]2[C@H]1O view cetoniacytone A O NH O OH O OH H
ectoine 20 0.54 0.33 0.58 1.0 Non detected. MIBiG Source CC1=NCC[C@@H](C(=O)O)N1 view ectoine N O OH NH
Anatoxin-a 21 0.53 0.3 0.59 1.0 Non detected. MIBiG Source CC(=O)C1=CCC[C@@H]2CC[C@H]1N2 view Anatoxin-a O NH H H
valclavam 22 0.52 0.29 0.57 1.0 Non detected. MIBiG Source CC(C)C(N)C(=O)NC(C(=O)O)C(O)CC1CN2C(=O)CC2O1 view valclavam NH2 O NH O OH OH N O O
Homoanatoxin-a 23 0.52 0.28 0.57 1.0 Non detected. MIBiG Source CCC(=O)C1=CCC[C@@H]2CC[C@H]1N2 view Homoanatoxin-a O NH H H
coronatine 24 0.52 0.28 0.57 1.0 Non detected. MIBiG Source CC[C@H]1C[C@@]1(NC(=O)C1=C[C@H](CC)C[C@@H]2C(=O)CC[C@H]12)C(=O)O view coronatine NH O O O OH H H
belactosin C 25 0.52 0.31 0.56 1.0 Non detected. MIBiG Source CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)NCCC[C@H](NC(=O)[C@H](C)N)C(=O)O view belactosin C O O O NH NH O H2N O OH
cystargolide A 26 0.51 0.28 0.56 1.0 Non detected. MIBiG Source CC[C@@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1OC(=O)[C@H]1C(C)C)C(C)C)C(=O)O view cystargolide A NH O NH O O O O OH
haliamide 27 0.5 0.29 0.54 1.0 Non detected. MIBiG Source C=CC(C)C/C(C)=C/C=C/C(C)NC(=O)c1ccccc1 view haliamide NH O
Tu 3010 28 0.5 0.31 0.52 1.0 Non detected. MIBiG Source C=C/C(C)=C/[C@@]1(CC(N)=O)SC(=O)C(CC)=C1O view Tu 3010 H2N O S O OH
2-methylisoborneol 29 0.5 0.35 0.48 1.0 Non detected. MIBiG Source CC1(O)CC2CCC1(C)C2(C)C view 2-methylisoborneol OH
delta-(L-alpha-aminoadipyl)-L-cysteine-D-valine 30 0.47 0.29 0.48 1.0 Non detected. MIBiG Source CC(C)[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H]([NH3+])C(=O)[O-])C(=O)[O-] view delta-(L-alpha-aminoadipyl)-L-cysteine-D-valine NH O SH NH O NH3+ O O- O O-
isopenicillin N 31 0.47 0.28 0.48 1.0 Non detected. MIBiG Source CC1(C)S[C@@H]2[C@H](NC(=O)CCC[C@H](N)C(=O)O)C(=O)N2[C@H]1C(=O)O view isopenicillin N S NH O NH2 O OH O N O OH H
U-68204 32 0.47 0.3 0.47 1.0 Non detected. MIBiG Source C=C/C(C)=C/[C@@]1(CC)SC(=O)C(CC(N)=O)=C1O view U-68204 S O NH2 O OH
geosmin 33 0.47 0.29 0.47 1.0 Non detected. MIBiG Source C[C@H]1CCC[C@@]2(C)CCCC[C@]12O view geosmin OH
4-deoxygadusol 34 0.47 0.29 0.47 1.0 Non detected. MIBiG Source COC1=C(O)C[C@@](O)(CO)CC1=O view 4-deoxygadusol O OH HO HO O
coronafacic acid 35 0.47 0.32 0.45 1.0 Non detected. MIBiG Source CC[C@H]1C=C(C(=O)O)[C@H]2CCC(=O)[C@H]2C1 view coronafacic acid O OH O H H
methylenomycin 36 0.47 0.37 0.41 1.0 Non detected. MIBiG Source C=C1C(=O)C2(C)OC2(C)C1C(=O)O view methylenomycin O O O OH
terreic acid 37 0.46 0.3 0.44 1.0 Non detected. MIBiG Source CC1=C(O)C(=O)[C@@H]2O[C@@H]2C1=O view terreic acid OH O O O H H
A-factor 38 0.46 0.32 0.43 1.0 Non detected. MIBiG Source CC(C)CCCCC(=O)C1C(=O)OC[C@H]1CO view A-factor O O O HO
SCB1 39 0.46 0.32 0.43 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
2,5-dialkylresorcinols 40 0.45 0.29 0.43 1.0 Non detected. MIBiG Source CC(C)CCCc1cc(O)c(C(C)C)c(O)c1 view 2,5-dialkylresorcinols OH OH
asperlactone 41 0.45 0.32 0.41 1.0 Non detected. MIBiG Source C[C@@H]1O[C@H]1C1=C[C@H]([C@H](C)O)OC1=O view asperlactone O OH O O
Phosphinothricintripeptide 42 0.45 0.33 0.4 1.0 Non detected. MIBiG Source CP(=O)([O-])CCC([NH3+])C(=O)[O-] view Phosphinothricintripeptide P O O- NH3+ O O-
SCB3 43 0.44 0.29 0.42 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
Photopyrone B 44 0.44 0.28 0.42 1.0 Non detected. MIBiG Source CC(C)CCCCc1c(O)cc(CC(C)C)oc1=O view Photopyrone B HO O O
terrein 45 0.44 0.32 0.39 1.0 Non detected. MIBiG Source C/C=C/C1=CC(=O)[C@@H](O)[C@@H]1O view terrein O OH OH
albaflavenone 46 0.43 0.31 0.38 1.0 Non detected. MIBiG Source CC1=C2C(=O)C[C@H](C)[C@]23CC[C@@H](C3)C1(C)C view albaflavenone O H
shanorellin 47 0.43 0.32 0.37 1.0 Non detected. MIBiG Source CC1=C(O)C(C)=C(CO)C(=O)C1=O view shanorellin HO OH O O
Fosfomycin 48 0.43 0.4 0.31 1.0 Non detected. MIBiG Source C[C@@H]1O[C@@H]1P(=O)([O-])[O-].[Na+].[Na+] view Fosfomycin O P O O- O- Na+ Na+
thiolactomycin 49 0.42 0.31 0.36 1.0 Non detected. MIBiG Source C=C/C(C)=C/[C@@]1(C)SC(=O)C(C)=C1O view thiolactomycin S O OH

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