SeMPI 2.0

Cluster scaffolds:

NH2 O OH O NH SH O NH 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
actinonin 13 0.62 0.4 0.68 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
biotin 37 0.53 0.47 0.46 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
thienamycin 38 0.52 0.42 0.48 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
delta-(L-alpha-aminoadipyl)-L-cysteine-D-valine 0 0.84 0.64 0.96 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 1 0.82 0.54 0.98 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
cephalosporin C 2 0.75 0.48 0.89 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
cephamycin C 3 0.72 0.44 0.87 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
cystargolide B 4 0.72 0.58 0.76 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 5 0.71 0.55 0.75 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
phaseolotoxin 6 0.67 0.56 0.67 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
cephalosporin, cefEFG genes 7 0.66 0.49 0.71 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
tabtoxin 8 0.66 0.63 0.6 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
vanchrobactin 9 0.64 0.43 0.7 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
eponemycin 10 0.64 0.48 0.68 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
vibrioferrin 11 0.64 0.49 0.66 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
Xenotetrapeptide 12 0.63 0.41 0.71 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
ustiloxin B 14 0.62 0.44 0.66 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
Spiruchostatin A 15 0.59 0.39 0.63 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
Matlystatin A 16 0.59 0.41 0.62 1.0 Non detected. MIBiG Source CCCCCC(CC(=O)NO)C(=O)N1NCCCC1C(=O)NC(C(=O)CCSCC(NC(C)=O)C(=O)O)C(C)CC view Matlystatin A O NH HO O N NH O NH O S NH O O OH
syringolin A 17 0.59 0.45 0.59 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
Cyclotine 18 0.58 0.4 0.61 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
Deoxy-Cyclochlorotine 19 0.58 0.41 0.6 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
rhizocticin 20 0.58 0.55 0.5 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
valclavam 21 0.58 0.56 0.49 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
Cyclochlorotine B 22 0.57 0.4 0.6 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
cyclochlorotine 23 0.57 0.39 0.6 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
Hydroxy-cyclochlorotine 24 0.57 0.4 0.59 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
tambromycin 25 0.57 0.43 0.57 1.0 Non detected. MIBiG Source Cn1cc(C2=N[C@](C)(C(=O)N[C@H](C(=O)N[C@@](C)(CO)C(=O)O)[C@H]3CCCN3)CO2)c2c(O)cc(Cl)cc21 view tambromycin N N O NH O NH OH O OH NH O HO Cl
coelichelin 26 0.57 0.48 0.53 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
belactosin C 27 0.57 0.55 0.47 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
belactosin A 28 0.57 0.56 0.46 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
malleobactin B 29 0.54 0.41 0.53 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
malleobactin C 30 0.54 0.41 0.53 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
coronatine 31 0.54 0.41 0.53 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
Malleobactin A 32 0.54 0.4 0.52 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
zwittermycin A 33 0.54 0.44 0.5 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
Bicyclomycin 34 0.53 0.4 0.51 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
N-myristoyl-D-asparagine 35 0.53 0.43 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 36 0.53 0.43 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
bactobolin 39 0.52 0.44 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
cycloheximide 40 0.5 0.4 0.46 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
shinorine 41 0.5 0.43 0.43 1.0 Non detected. MIBiG Source COC1=C(NCC(=O)O)C[C@@](O)(CO)C/C1=N\[C@@H](CO)C(=O)O view shinorine O NH O HO OH OH N OH O OH
arginomycin 42 0.48 0.4 0.41 1.0 Non detected. MIBiG Source CC(CCN(C)C(=N)N)C(N)C(=O)NC1C=CC(n2ccc(N)nc2=O)OC1C(=O)O view arginomycin N NH NH2 NH2 O NH N NH2 N O O O OH
Tu 3010 43 0.47 0.4 0.39 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
Staphyloferrin A 44 0.47 0.41 0.38 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-
aerobactin 45 0.47 0.45 0.36 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
A-factor 46 0.46 0.39 0.38 1.0 Non detected. MIBiG Source CC(C)CCCCC(=O)C1C(=O)OC[C@H]1CO view A-factor O O O HO
Wortmanamide 47 0.46 0.4 0.37 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
fortimicin 48 0.46 0.42 0.36 1.0 Non detected. MIBiG Source CO[C@H]1[C@@H](O)[C@H](N)[C@@H](O[C@H]2O[C@H](C(C)N)CC[C@H]2N)[C@H](O)[C@@H]1N(C)C(=O)CN.O=S(=O)(O)O.O=S(=O)(O)O view fortimicin O HO NH2 O O H2N NH2 OH N O NH2 O S O OH OH O S O OH OH
U-68204 49 0.44 0.39 0.34 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

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