SeMPI 2.0

Cluster scaffolds:

NH2 O OH O

1

Putative metabolites:


Name Rank Metabolite Score Similarity MCS Score Post-Mod Score Post-Mod Info Source Link Smiles Molview Full Name Figure
methylenomycin 0 0.73 0.47 0.85 1.0 Non detected. MIBiG Source C=C1C(=O)C2(C)OC2(C)C1C(=O)O view methylenomycin O O O OH
coronafacic acid 1 0.69 0.44 0.8 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
citrulline 2 0.65 0.5 0.68 1.0 Non detected. MIBiG Source NC(=O)NCCC[C@H](N)C(=O)O view citrulline H2N O NH NH2 O OH
thienamycin 3 0.64 0.43 0.71 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
biotin 4 0.63 0.47 0.66 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
Alanylclavam 5 0.62 0.49 0.62 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
fusaric acid 6 0.61 0.32 0.73 1.0 Non detected. MIBiG Source CCCCc1ccc(C(=O)O)nc1 view fusaric acid O OH N
tabtoxin 7 0.61 0.46 0.62 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
4-deoxygadusol 8 0.6 0.34 0.69 1.0 Non detected. MIBiG Source COC1=C(O)C[C@@](O)(CO)CC1=O view 4-deoxygadusol O OH HO HO O
mycosporine glycine 9 0.59 0.42 0.62 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
terreic acid 10 0.58 0.32 0.68 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
3-methylarginine 11 0.58 0.34 0.66 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-
Caryoynencin 12 0.58 0.36 0.65 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
Anatoxin-a 13 0.58 0.4 0.61 1.0 Non detected. MIBiG Source CC(=O)C1=CCC[C@@H]2CC[C@H]1N2 view Anatoxin-a O NH H H
shanorellin 14 0.57 0.31 0.65 1.0 Non detected. MIBiG Source CC1=C(O)C(C)=C(CO)C(=O)C1=O view shanorellin HO OH O O
bacilysin 15 0.56 0.34 0.62 1.0 Non detected. MIBiG Source C[C@H](N)C(=O)OC(=O)[C@@H](N)CC1CCC(=O)[C@@H]2O[C@H]12 view bacilysin NH2 O O O NH2 O O H H
coronatine 16 0.56 0.33 0.62 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 A 17 0.56 0.35 0.6 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
Homoanatoxin-a 18 0.56 0.38 0.59 1.0 Non detected. MIBiG Source CCC(=O)C1=CCC[C@@H]2CC[C@H]1N2 view Homoanatoxin-a O NH H H
ectoine 19 0.56 0.44 0.54 1.0 Non detected. MIBiG Source CC1=NCC[C@@H](C(=O)O)N1 view ectoine N O OH NH
2-amino-4-methoxy-trans-3-butenoic acid 20 0.56 0.45 0.53 1.0 Non detected. MIBiG Source CO/C=C/[C@H](N)C(=O)O view 2-amino-4-methoxy-trans-3-butenoic acid O NH2 O OH
itaconic acid 21 0.56 0.44 0.53 1.0 Non detected. MIBiG Source C=C(CC(=O)O)C(=O)O view itaconic acid O HO O HO
lorneic acid A 22 0.55 0.35 0.59 1.0 Non detected. MIBiG Source CCCC/C=C/c1cc(C)ccc1/C=C/CC(=O)O view lorneic acid A O OH
isopenicillin N 23 0.55 0.37 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
terrein 24 0.54 0.31 0.6 1.0 Non detected. MIBiG Source C/C=C/C1=CC(=O)[C@@H](O)[C@@H]1O view terrein O OH OH
pentalenolactone 25 0.54 0.31 0.6 1.0 Non detected. MIBiG Source CC1=C[C@@]23[C@H](C=C(C(=O)O)[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C view pentalenolactone O OH O O O H H
Argimycin PIX 26 0.54 0.3 0.6 1.0 Non detected. MIBiG Source C/C=C/C=C/CCC1CCCCN1 view Argimycin PIX NH
polyoxin 27 0.54 0.31 0.59 1.0 Non detected. MIBiG Source NC(C=O)[C@H]1O[C@@H](n2cc(C(=O)O)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O view polyoxin NH2 O O N O OH O NH O OH HO
eicosapentaenoic acid 28 0.54 0.36 0.57 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
Phosphinothricintripeptide 29 0.54 0.42 0.52 1.0 Non detected. MIBiG Source CP(=O)([O-])CCC([NH3+])C(=O)[O-] view Phosphinothricintripeptide P O O- NH3+ O O-
valclavam 30 0.54 0.4 0.52 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
cephalosporin, cefEFG genes 31 0.53 0.31 0.57 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
mycophenolic acid 32 0.53 0.35 0.55 1.0 Non detected. MIBiG Source COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2 view mycophenolic acid O OH O OH O O
clavulanic acid 33 0.53 0.42 0.49 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
gaudimycin D 34 0.52 0.31 0.56 1.0 Non detected. MIBiG Source C[C@H]1O[C@@H](O[C@](C)(CC(=O)O)Cc2ccc3c(c2O)C(=O)c2cccc(O)c2C3=O)CC[C@@H]1N view gaudimycin D O O O OH OH O OH O H2N
cephalosporin C 35 0.52 0.33 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
belactosin C 36 0.52 0.36 0.51 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
2-Hydroxymethylclavam 46 0.45 0.37 0.38 1.0 Non detected. MIBiG Source O=C1C[C@@H]2O[C@@H](CO)CN12 view 2-Hydroxymethylclavam O O OH N H
Wortmanamide 37 0.51 0.35 0.5 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
d-cycloserine 38 0.51 0.38 0.48 1.0 Non detected. MIBiG Source N[C@@H]1CONC1=O view d-cycloserine H2N O NH O
rhizocticin 39 0.5 0.39 0.45 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
Clavam-2-carboxylate 40 0.5 0.51 0.36 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
kasugamycin 41 0.49 0.31 0.5 1.0 Non detected. MIBiG Source CC1OC(OC2C(O)C(O)C(O)C(O)C2O)C(N)CC1N=C(N)C(=O)O view kasugamycin O O OH HO HO OH OH NH2 N H2N O OH
vibrioferrin 42 0.49 0.33 0.48 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
pyochelin 43 0.48 0.32 0.46 1.0 Non detected. MIBiG Source CN1C([C@H]2CS/C(=C3\C=CC=CC3=O)N2)SC[C@H]1C(=O)O view pyochelin N S O NH S O HO
shinorine 44 0.47 0.33 0.45 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
2-hydroxyethylclavam 45 0.46 0.35 0.41 1.0 Non detected. MIBiG Source O=C1C[C@@H]2O[C@@H](CCO)CN12 view 2-hydroxyethylclavam O O HO N H
Fosfomycin 47 0.45 0.38 0.36 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+
FR900098 48 0.44 0.42 0.32 1.0 Non detected. MIBiG Source CC(=O)N(O)CCCP(=O)(O)O view FR900098 O N OH P O OH OH
2-Formyloxymethylclavam 49 0.42 0.33 0.35 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

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