SeMPI 2.0

Cluster scaffolds:

O NH O OH 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
U-68204 48 0.48 0.39 0.41 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
Alanylclavam 0 0.67 0.41 0.78 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
tabtoxin 1 0.65 0.55 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
citrulline 2 0.64 0.43 0.7 1.0 Non detected. MIBiG Source NC(=O)NCCC[C@H](N)C(=O)O view citrulline H2N O NH NH2 O OH
biotin 3 0.64 0.56 0.61 1.0 Non detected. MIBiG Source O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 view biotin O OH S NH O NH H H
belactosin A 4 0.63 0.49 0.64 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
cystargolide B 5 0.62 0.49 0.63 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
cystargolide A 6 0.62 0.49 0.62 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 7 0.62 0.5 0.61 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
thienamycin 8 0.61 0.38 0.69 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
HC-toxin 9 0.61 0.39 0.67 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
vanchrobactin 10 0.61 0.42 0.65 1.0 Non detected. MIBiG Source NC(N)=NCCC[C@@H](NC(=O)c1cccc(O)c1O)C(=O)N[C@@H](CO)C(=O)O view vanchrobactin H2N NH2 N NH O OH OH O NH OH O OH
delta-(L-alpha-aminoadipyl)-L-cysteine-D-valine 11 0.61 0.51 0.59 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-
Xenotetrapeptide 12 0.6 0.41 0.64 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
belactosin C 13 0.6 0.5 0.58 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
Luminmycin 14 0.59 0.39 0.64 1.0 Non detected. MIBiG Source CCCCCCC/C=C/C=C/C(=O)N[C@H](C(=O)N[C@H]1CCCCNC(=O)/C=C\[C@H](C)NC1=O)C(C)O view Luminmycin O NH O NH NH O NH O HO
Bicyclomycin 15 0.59 0.38 0.64 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
syringolin A 16 0.59 0.41 0.62 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
methylenomycin 17 0.59 0.43 0.61 1.0 Non detected. MIBiG Source C=C1C(=O)C2(C)OC2(C)C1C(=O)O view methylenomycin O O O OH
valclavam 18 0.59 0.45 0.59 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
coronatine 19 0.58 0.43 0.59 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
(R)-N1-((S)-5-oxohexan-2-yl)-2-tetradecanamidosuccinamide 20 0.58 0.43 0.58 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
actinonin 21 0.57 0.38 0.61 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
mycosporine glycine 22 0.57 0.38 0.6 1.0 Non detected. MIBiG Source COC1=C(NCC(=O)O)C[C@@](O)(CO)CC1=O view mycosporine glycine O NH O OH OH OH O
Clavam-2-carboxylate 23 0.57 0.39 0.59 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
Wortmanamide 24 0.57 0.44 0.55 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
fellutamide B 25 0.56 0.39 0.58 1.0 Non detected. MIBiG Source CCCCCCCCC[C@@H](O)CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C=O)CC(C)C view fellutamide B OH O NH NH2 O O NH NH2 O O NH O
malleobactin C 26 0.56 0.39 0.57 1.0 Non detected. MIBiG Source NCCCCNC(=O)[C@H](CCCN(O)C=O)NC(=O)[C@H](CO)NC(=O)[C@H](NC(=O)[C@H](CCCN=O)NC=O)[C@@H](O)C(=O)O view malleobactin C H2N NH O N OH O NH O OH NH O NH O N O NH O HO O OH
malleobactin B 27 0.56 0.39 0.57 1.0 Non detected. MIBiG Source NCCCCNC(=O)[C@H](CCCN(O)C=O)NC(=O)[C@H](CO)NC(=O)[C@H](NC(=O)[C@H](CCCNO)NC=O)[C@@H](O)C(=O)O view malleobactin B H2N NH O N OH O NH O OH NH O NH O NH HO NH O HO O OH
cephalosporin C 28 0.56 0.43 0.55 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
eponemycin 29 0.56 0.43 0.55 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
rhizocticin 30 0.56 0.44 0.53 1.0 Non detected. MIBiG Source NC(N)=NCCCC(N)C(=O)NC(/C=C/CP(=O)(O)O)C(=O)O view rhizocticin H2N NH2 N NH2 O NH P O OH HO O HO
Malleobactin A 31 0.55 0.39 0.56 1.0 Non detected. MIBiG Source NCCCCNC(=O)[C@H](CCCN(O)C=O)NC(=O)[C@H](CO)NC(=O)[C@H](NC(=O)[C@H](CCC[N+](=O)[O-])NC=O)[C@@H](O)C(=O)O view Malleobactin A H2N NH O N OH O NH O OH NH O NH O N+ O O- NH O HO O OH
Burkholdac A 32 0.55 0.39 0.56 1.0 Non detected. MIBiG Source CSCCC1NC(=O)CC2/C=C\CCSSCC(NC1=O)C(=O)NC(C(C)C)C(O)CC(=O)O2 view Burkholdac A S NH O S S NH O O NH HO O O
cephamycin C 33 0.55 0.38 0.56 1.0 Non detected. MIBiG Source CO[C@@]1(NC(=O)CCCC(N)C(=O)O)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]21 view cephamycin C O NH O NH2 O OH O N O OH O NH2 O S H
coronafacic acid 34 0.55 0.43 0.53 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
vibrioferrin 35 0.55 0.45 0.52 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
Staphyloferrin A 36 0.54 0.39 0.53 1.0 Non detected. MIBiG Source O=C([O-])CC(O)(CC(=O)NCCC[C@@H](NC(=O)CC(O)(CC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-] view Staphyloferrin A O O- OH O NH NH O OH O O- O O- O O- O O-
Spiruchostatin A 37 0.54 0.39 0.53 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
phaseolotoxin 38 0.54 0.42 0.52 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 39 0.54 0.42 0.52 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
N-myristoyl-D-asparagine 40 0.54 0.45 0.49 1.0 Non detected. MIBiG Source CCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)O view N-myristoyl-D-asparagine O NH NH2 O O OH
cis-7-tetradecenoyl-D-asparagine 41 0.54 0.45 0.49 1.0 Non detected. MIBiG Source CCCCCCC=CCCCCCC(=O)N[C@H](CC(N)=O)C(=O)O view cis-7-tetradecenoyl-D-asparagine O NH NH2 O O OH
9-methylstreptimidone 42 0.52 0.4 0.5 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
cephalosporin, cefEFG genes 43 0.52 0.4 0.5 1.0 Non detected. MIBiG Source C=C1CS[C@H]([C@H](NC(=O)CCCC[C@@H](N)C(=O)O)C(=O)O)N=C1C(=O)O view cephalosporin, cefEFG genes S NH O NH2 O HO O HO N O OH
FR900098 44 0.51 0.39 0.48 1.0 Non detected. MIBiG Source CC(=O)N(O)CCCP(=O)(O)O view FR900098 O N OH P O OH OH
zwittermycin A 45 0.51 0.39 0.47 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
Tu 3010 46 0.5 0.39 0.46 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
Caryoynencin 47 0.49 0.38 0.44 1.0 Non detected. MIBiG Source C#CC#CC#CC#C/C=C/C=C/C(O)CCCCC(=O)O view Caryoynencin OH O OH
eicosapentaenoic acid 49 0.45 0.38 0.37 1.0 Non detected. MIBiG Source CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O view eicosapentaenoic acid O OH

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