SeMPI 2.0

Cluster scaffolds:

OH O O NH 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
eponemycin 7 0.64 0.52 0.65 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
clavulanic acid 13 0.6 0.41 0.65 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
salinosporamide A 30 0.55 0.39 0.56 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
tabtoxin 8 0.63 0.49 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
Spiruchostatin A 12 0.61 0.47 0.62 1.0 Non detected. MIBiG Source CC(C)[C@H]1NC(=O)[C@H]2CSSCC/C=C\[C@H](CC(=O)N[C@H](C)C(=O)N2)OC(=O)C[C@@H]1O view Spiruchostatin A NH O S S O NH O NH O O OH H H H
Bicyclomycin 0 0.68 0.45 0.78 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
cystargolide B 1 0.67 0.48 0.73 1.0 Non detected. MIBiG Source CC(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 B NH O NH O O O O OH
delta-(L-alpha-aminoadipyl)-L-cysteine-D-valine 2 0.67 0.53 0.7 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-
cystargolide A 3 0.66 0.48 0.72 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
isopenicillin N 4 0.64 0.44 0.71 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
Xenotetrapeptide 5 0.64 0.44 0.69 1.0 Non detected. MIBiG Source CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](C(C)C)NC1=O view Xenotetrapeptide NH O NH O NH O NH O
actinonin 6 0.64 0.49 0.66 1.0 Non detected. MIBiG Source CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCC[C@H]1CO)C(C)C view actinonin O NH OH O NH O N HO
vibrioferrin 9 0.62 0.41 0.68 1.0 Non detected. MIBiG Source C[C@@H](C(=O)NCCC(C(=O)O)C(O)(CC(=O)O)C(=O)O)N1C(=O)CC[C@@]1(O)C(=O)O view vibrioferrin O NH O OH OH O OH O HO N O HO O OH
terezine D 10 0.61 0.42 0.65 1.0 Non detected. MIBiG Source CC(C)=CCc1cccc2c(C[C@@H]3NC(=O)[C@H](C)NC3=O)c[nH]c12 view terezine D NH O NH O NH
zwittermycin A 11 0.61 0.45 0.64 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
cephalosporin C 14 0.6 0.39 0.65 1.0 Non detected. MIBiG Source CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCC[C@@H](N)C(=O)O)[C@H]2SC1 view cephalosporin C O O O OH N O NH O NH2 O OH S H
cetoniacytone A 15 0.6 0.44 0.63 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
Cyclotine 16 0.59 0.39 0.64 1.0 Non detected. MIBiG Source CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)C[C@H](c2ccccc2)NC(=O)[C@H](CO)NC1=O view Cyclotine NH O N O OH NH O NH O OH NH O H
(R)-N1-((S)-5-oxohexan-2-yl)-2-tetradecanamidosuccinamide 17 0.59 0.41 0.63 1.0 Non detected. MIBiG Source CCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)CCC(C)=O view (R)-N1-((S)-5-oxohexan-2-yl)-2-tetradecanamidosuccinamide O NH NH2 O O NH O
Deoxy-Cyclochlorotine 18 0.59 0.4 0.63 1.0 Non detected. MIBiG Source CC[C@@H]1NC(=O)[C@@H]2[C@H](Cl)[C@H](Cl)CN2C(=O)[C@H](C)NC(=O)C[C@H](c2ccccc2)NC(=O)[C@H](CO)NC1=O view Deoxy-Cyclochlorotine NH O Cl Cl N O NH O NH O OH NH O H
HC-toxin 19 0.59 0.42 0.62 1.0 Non detected. MIBiG Source C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCCC(=O)C2CO2)NC(=O)[C@@H](C)NC1=O view HC-toxin NH O N O O O NH O NH O H
2-Hydroxymethylclavam 20 0.58 0.4 0.62 1.0 Non detected. MIBiG Source O=C1C[C@@H]2O[C@@H](CO)CN12 view 2-Hydroxymethylclavam O O OH N H
coronatine 21 0.58 0.41 0.61 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
phaseolotoxin 22 0.58 0.39 0.61 1.0 Non detected. MIBiG Source C[C@@H](NC(=O)[C@H](N)CCCNP(N)(=O)NS(=O)(=O)O)C(=O)N[C@H](CCCCN=C(N)N)C(=O)O view phaseolotoxin NH O NH2 NH P NH2 O NH S O O OH O NH N NH2 H2N O OH
cycloheximide 23 0.58 0.49 0.55 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
9-methylstreptimidone 24 0.58 0.5 0.53 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
AM-toxin 25 0.57 0.4 0.6 1.0 Non detected. MIBiG Source C=C1NC(=O)C(CCc2ccc(OC)cc2)NC(=O)C(C(C)C)OC(=O)C(C)NC1=O view AM-toxin NH O O NH O O O NH O
SCB1 45 0.47 0.41 0.39 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
SCB3 46 0.46 0.39 0.38 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
2-hydroxyethylclavam 26 0.57 0.4 0.59 1.0 Non detected. MIBiG Source O=C1C[C@@H]2O[C@@H](CCO)CN12 view 2-hydroxyethylclavam O O HO N H
epoxomicin 27 0.56 0.4 0.58 1.0 Non detected. MIBiG Source CCC(C)C(NC(=O)C(C(C)CC)N(C)C(C)=O)C(=O)NC(C(=O)NC(CC(C)C)C(=O)C1(C)CO1)C(C)O view epoxomicin NH O N O O NH O NH O O HO
syringolin A 28 0.56 0.4 0.56 1.0 Non detected. MIBiG Source CC(C)C1/C=C\C(=O)NCC/C=C\C(NC(=O)C(NC(=O)NC(C(=O)O)C(C)C)C(C)C)C(=O)N1 view syringolin A O NH NH O NH O NH O OH O NH
belactosin A 29 0.56 0.45 0.54 1.0 Non detected. MIBiG Source CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)N[C@H]1C[C@H]1C[C@H](NC(=O)[C@H](C)N)C(=O)O view belactosin A O O O NH NH O NH2 O OH
thienamycin 31 0.55 0.4 0.54 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
Rakicidin D 32 0.53 0.41 0.51 1.0 Non detected. MIBiG Source C=C1/C=C\C(=O)N(C)CC(=O)N[C@@H]([C@H](O)C(N)=O)C(=O)OC([C@H](C)CCCCCC)[C@H](C)C(=O)N1 view Rakicidin D O N O NH HO NH2 O O O O NH
indigoidine 33 0.52 0.39 0.49 1.0 Non detected. MIBiG Source NC1=C/C(=C2/C=C(N)C(=O)NC2=O)C(=O)NC1=O view indigoidine NH2 NH2 O NH O O NH O
shanorellin 34 0.52 0.42 0.48 1.0 Non detected. MIBiG Source CC1=C(O)C(C)=C(CO)C(=O)C1=O view shanorellin HO OH O O
valclavam 35 0.52 0.45 0.46 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
bactobolin 36 0.52 0.43 0.46 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
botryenalol 47 0.46 0.41 0.37 1.0 Non detected. MIBiG Source CC(=O)O[C@H]1C[C@@H](C)C(C=O)=C2[C@@H]1C(C)(C)C[C@]2(C)CO view botryenalol O O O HO H
Tu 3010 48 0.46 0.43 0.35 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
U-68204 49 0.46 0.43 0.35 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
A-factor 37 0.52 0.48 0.42 1.0 Non detected. MIBiG Source CC(C)CCCCC(=O)C1C(=O)OC[C@H]1CO view A-factor O O O HO
belactosin C 38 0.51 0.46 0.43 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
thiolactomycin 39 0.49 0.41 0.43 1.0 Non detected. MIBiG Source C=C/C(C)=C/[C@@]1(C)SC(=O)C(C)=C1O view thiolactomycin S O OH
2-methylisoborneol 40 0.49 0.42 0.42 1.0 Non detected. MIBiG Source CC1(O)CC2CCC1(C)C2(C)C view 2-methylisoborneol OH
FR900098 41 0.49 0.42 0.41 1.0 Non detected. MIBiG Source CC(=O)N(O)CCCP(=O)(O)O view FR900098 O N OH P O OH OH
botrydial 42 0.48 0.4 0.42 1.0 Non detected. MIBiG Source CC(=O)O[C@H]1C[C@@H](C)[C@H](C=O)[C@@]2(O)[C@@H]1C(C)(C)C[C@]2(C)C=O view botrydial O O O HO O H
coronafacic acid 43 0.48 0.39 0.41 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
citrinin 44 0.48 0.42 0.4 1.0 Non detected. MIBiG Source CC1=C2C(=CO[C@H](C)[C@H]2C)C(=O)C(=C(O)O)C1=O view citrinin O O OH OH O

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