SeMPI 2.0

Cluster scaffolds:

O NH OH O NH HO O NH NH2 O HO

1

Putative metabolites:


Name Rank Metabolite Score Similarity MCS Score Post-Mod Score Post-Mod Info Source Link Smiles Molview Full Name Figure
epoxomicin 0 0.67 0.5 0.71 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
Luminmycin 1 0.66 0.51 0.69 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
glidobactin 2 0.66 0.52 0.68 1.0 Non detected. MIBiG Source CCCCCCC/C=C/C=C/C(=O)N[C@H](C(=O)N[C@H]1C[C@@H](O)CCNC(=O)/C=C\[C@H](C)NC1=O)[C@@H](C)O view glidobactin O NH O NH OH NH O NH O HO
Xenotetrapeptide 3 0.65 0.48 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
Burkholdac A 4 0.64 0.46 0.69 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
syringolin A 5 0.64 0.47 0.68 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
HC-toxin 6 0.64 0.46 0.68 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
eponemycin 7 0.64 0.51 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
Cyclotine 8 0.63 0.46 0.67 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
Spiruchostatin A 9 0.63 0.48 0.65 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
malleobactin C 10 0.63 0.54 0.6 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 11 0.63 0.54 0.6 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
Cyclochlorotine B 12 0.62 0.44 0.66 1.0 Non detected. MIBiG Source CC[C@@H]1NC(=O)[C@@H]2[C@H](Cl)CCN2C(=O)[C@H](CO)NC(=O)C[C@H](c2ccccc2)NC(=O)[C@H](CO)NC1=O view Cyclochlorotine B NH O Cl N O OH NH O NH O OH NH O H
Deoxy-Cyclochlorotine 13 0.62 0.44 0.66 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
cyclochlorotine 14 0.62 0.44 0.65 1.0 Non detected. MIBiG Source CC[C@@H]1NC(=O)[C@@H]2[C@H](Cl)[C@H](Cl)CN2C(=O)[C@H](CO)NC(=O)C[C@H](c2ccccc2)NC(=O)[C@H](CO)NC1=O view cyclochlorotine NH O Cl Cl N O OH NH O NH O OH NH O H
cystargolide A 15 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
Malleobactin A 16 0.62 0.53 0.59 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
Hydroxy-cyclochlorotine 17 0.61 0.44 0.64 1.0 Non detected. MIBiG Source CC(C)[C@@H]1NC(=O)[C@@H]2[C@H](Cl)[C@H](Cl)CN2C(=O)[C@H](CO)NC(=O)C[C@H](c2ccccc2)NC(=O)[C@H](CO)NC1=O view Hydroxy-cyclochlorotine NH O Cl Cl N O OH NH O NH O OH NH O H
actinonin 18 0.6 0.43 0.62 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
phaseolotoxin 19 0.6 0.46 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
(R)-N1-((S)-5-oxohexan-2-yl)-2-tetradecanamidosuccinamide 20 0.6 0.44 0.61 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
cystargolide B 21 0.6 0.49 0.59 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
serinocyclin A 22 0.59 0.43 0.61 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
fellutamide B 23 0.59 0.46 0.59 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
coelichelin 24 0.59 0.47 0.58 1.0 Non detected. MIBiG Source C[C@@H](O)[C@@H](NC(=O)[C@H](N)CCCN(O)C=O)C(=O)N(O)CCC[C@H](NC(=O)[C@H](N)CCCN(O)C=O)C(=O)O view coelichelin HO NH O NH2 N OH O O N OH NH O NH2 N OH O O HO
isopenicillin N 25 0.59 0.47 0.58 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
delta-(L-alpha-aminoadipyl)-L-cysteine-D-valine 26 0.59 0.47 0.57 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-
ustiloxin B 27 0.58 0.47 0.56 1.0 Non detected. MIBiG Source CC[C@@]1(C)Oc2cc(c([S@](=O)C[C@@H](O)C[C@H](N)C(=O)O)cc2O)[C@@H](O)[C@H](NC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]1C(=O)NCC(=O)O view ustiloxin B O S O OH NH2 O OH OH OH NH O NH O NH O NH O HO
tabtoxin 28 0.58 0.49 0.54 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
cahuitamycin B 29 0.57 0.45 0.56 1.0 Non detected. MIBiG Source O=CN(O)CCC[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)c1ccccc1O)C(=O)N1NCCC[C@@H]1C(=O)NCCC(=O)O view cahuitamycin B O N OH NH O OH NH O OH NH O OH O N NH O NH O OH
Serobactin A 30 0.57 0.45 0.55 1.0 Non detected. MIBiG Source CCCCCCCCCC(=O)NC(C(=O)NC(CO)C(=O)NC(C(=O)NC(C(=O)NC(CO)C(=O)NC1CCCN(O)C1=O)C(C)O)C(O)C(=O)O)C(O)C(=O)O view Serobactin A O NH O NH HO O NH O NH O NH OH O NH N OH O OH OH O OH OH O HO
Serobactin B 31 0.57 0.44 0.55 1.0 Non detected. MIBiG Source CCCCCCCCCCCC(=O)NC(C(=O)NC(CO)C(=O)NC(C(=O)NC(C(=O)NC(CO)C(=O)NC1CCCN(O)C1=O)C(C)O)C(O)C(=O)O)C(O)C(=O)O view Serobactin B O NH O NH HO O NH O NH O NH HO O NH N OH O OH OH O OH HO O HO
valclavam 32 0.57 0.48 0.53 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
belactosin A 33 0.56 0.51 0.48 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
cephalosporin C 34 0.55 0.45 0.52 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
cupriachelin 35 0.55 0.44 0.52 1.0 Non detected. MIBiG Source CCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCN(O)C(=O)C[C@H](C)O)C(=O)O)[C@H](O)C(=O)O)[C@H](O)C(=O)O view cupriachelin O NH O NH H2N O NH O NH O NH N OH O OH O OH HO O OH OH O HO
bactobolin 36 0.55 0.43 0.52 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
coronatine 37 0.51 0.43 0.45 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
zwittermycin A 38 0.51 0.45 0.44 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
aerobactin 39 0.5 0.45 0.42 1.0 Non detected. MIBiG Source CC(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC(=O)N[C@@H](CCCCN(O)C(C)=O)C(=O)O)C(=O)O)C(=O)O view aerobactin O N OH NH O OH O NH N OH O O OH O OH O OH
cis-7-tetradecenoyl-D-asparagine 40 0.5 0.44 0.41 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
belactosin C 41 0.5 0.48 0.4 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
N-myristoyl-D-asparagine 42 0.49 0.43 0.41 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
cycloheximide 43 0.47 0.43 0.36 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
botcinic acid 44 0.46 0.45 0.34 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
cornexistin 45 0.45 0.44 0.32 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
13-epi-Dorrigocin A 46 0.45 0.47 0.29 1.0 Non detected. MIBiG Source CO[C@@H](/C=C/CC/C=C/C(=O)O)[C@@H](O)[C@H](C)/C=C(\C)[C@@H](O)[C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1 view 13-epi-Dorrigocin A O O HO OH OH O O NH O
Dorrigocin A 47 0.45 0.47 0.29 1.0 Non detected. MIBiG Source CO[C@@H](/C=C/CC/C=C/C(=O)O)[C@@H](O)[C@H](C)/C=C(\C)[C@H](O)[C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1 view Dorrigocin A O O HO OH OH O O NH O
Dorrigocin B 48 0.45 0.47 0.29 1.0 Non detected. MIBiG Source CO[C@@H](/C=C/CC/C=C/C(=O)O)[C@@H](O)[C@H](C)[C@@H](O)/C(C)=C/[C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1 view Dorrigocin B O O HO OH OH O O NH O
9-methylstreptimidone 49 0.43 0.44 0.27 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

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