SeMPI 2.0

Cluster scaffolds:

NH2 NH O

1

Putative metabolites:


Name Rank Metabolite Score Similarity MCS Score Post-Mod Score Post-Mod Info Source Link Smiles Molview Full Name Figure
Alanylclavam 11 0.6 0.37 0.68 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
Argimycin PV 12 0.6 0.44 0.63 1.0 Non detected. MIBiG Source C/C=C/C=C1\C=C[C@@H]2NCCC[C@]12O view Argimycin PV NH HO H
mitomycin 21 0.57 0.31 0.66 1.0 Non detected. MIBiG Source CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1N[C@@H]12 view mitomycin O O H2N O O NH2 O N NH H H
Argimycin PIV 22 0.57 0.36 0.62 1.0 Non detected. MIBiG Source C/C=C/C=C1\C=C[C@@H]2NCC[C@@H](O)[C@]12O view Argimycin PIV NH OH HO H
cetoniacytone A 23 0.56 0.28 0.66 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
Anatoxin-a 0 0.71 0.49 0.81 1.0 Non detected. MIBiG Source CC(=O)C1=CCC[C@@H]2CC[C@H]1N2 view Anatoxin-a O NH H H
Homoanatoxin-a 1 0.69 0.46 0.78 1.0 Non detected. MIBiG Source CCC(=O)C1=CCC[C@@H]2CC[C@H]1N2 view Homoanatoxin-a O NH H H
Argimycin PIX 8 0.62 0.49 0.62 1.0 Non detected. MIBiG Source C/C=C/C=C/CCC1CCCCN1 view Argimycin PIX NH
2-Hydroxymethylclavam 2 0.66 0.38 0.78 1.0 Non detected. MIBiG Source O=C1C[C@@H]2O[C@@H](CO)CN12 view 2-Hydroxymethylclavam O O OH N H
2-hydroxyethylclavam 3 0.63 0.35 0.75 1.0 Non detected. MIBiG Source O=C1C[C@@H]2O[C@@H](CCO)CN12 view 2-hydroxyethylclavam O O HO N H
desosamine 4 0.62 0.29 0.78 1.0 Non detected. MIBiG Source C[C@@H]1C[C@H](N(C)C)[C@@H](O)[C@H](O)O1 view desosamine N OH OH O
desosamine 5 0.62 0.29 0.78 1.0 Non detected. MIBiG Source CC1CC(N(C)C)C(O)C(O)O1 view desosamine N OH OH O
Clavam-2-carboxylate 6 0.62 0.33 0.75 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
2-deoxystreptamine 7 0.62 0.37 0.72 1.0 Non detected. MIBiG Source NC1CC(N)C(O)C(O)C1O view 2-deoxystreptamine NH2 H2N HO OH OH
terreic acid 9 0.6 0.33 0.7 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
methylenomycin 10 0.6 0.33 0.7 1.0 Non detected. MIBiG Source C=C1C(=O)C2(C)OC2(C)C1C(=O)O view methylenomycin O O O OH
Argimycin PVI 13 0.6 0.45 0.61 1.0 Non detected. MIBiG Source C/C=C/C=C1\C=C[C@@H]2NCCC[C@H]12 view Argimycin PVI NH H H
mycosporine glycine 14 0.59 0.33 0.68 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
2-Formyloxymethylclavam 15 0.59 0.33 0.68 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
bacilysin 16 0.59 0.38 0.64 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
2-methylisoborneol 17 0.58 0.31 0.68 1.0 Non detected. MIBiG Source CC1(O)CC2CCC1(C)C2(C)C view 2-methylisoborneol OH
d-cycloserine 18 0.58 0.31 0.67 1.0 Non detected. MIBiG Source N[C@@H]1CONC1=O view d-cycloserine H2N O NH O
4-deoxygadusol 19 0.58 0.34 0.66 1.0 Non detected. MIBiG Source COC1=C(O)C[C@@](O)(CO)CC1=O view 4-deoxygadusol O OH HO HO O
tabtoxin 20 0.58 0.36 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
terrein 24 0.56 0.34 0.62 1.0 Non detected. MIBiG Source C/C=C/C1=CC(=O)[C@@H](O)[C@@H]1O view terrein O OH OH
thienamycin 25 0.56 0.34 0.62 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
isopenicillin N 26 0.55 0.28 0.63 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
coronafacic acid 27 0.55 0.32 0.62 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
shanorellin 28 0.55 0.31 0.62 1.0 Non detected. MIBiG Source CC1=C(O)C(C)=C(CO)C(=O)C1=O view shanorellin HO OH O O
citrulline 29 0.55 0.33 0.61 1.0 Non detected. MIBiG Source NC(=O)NCCC[C@H](N)C(=O)O view citrulline H2N O NH NH2 O OH
valclavam 30 0.55 0.31 0.61 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
istamycin 31 0.55 0.35 0.58 1.0 Non detected. MIBiG Source CNC1C(OC)CC(N)C(OC2OC(CN)CCC2N)C1O view istamycin NH O NH2 O O NH2 NH2 OH
asperlactone 32 0.54 0.29 0.61 1.0 Non detected. MIBiG Source C[C@@H]1O[C@H]1C1=C[C@H]([C@H](C)O)OC1=O view asperlactone O OH O O
spectinomycin 33 0.54 0.32 0.6 1.0 Non detected. MIBiG Source CN[C@H]1[C@@H](O)[C@@H](NC)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@H]12 view spectinomycin NH HO NH OH O O O OH O H H H
A-factor 34 0.54 0.3 0.6 1.0 Non detected. MIBiG Source CC(C)CCCCC(=O)C1C(=O)OC[C@H]1CO view A-factor O O O HO
clavulanic acid 35 0.53 0.29 0.59 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
Xenocoumacin II 36 0.53 0.32 0.57 1.0 Non detected. MIBiG Source CC(C)CC(NC(=O)C(O)C(O)C1CCCN1)C1Cc2cccc(O)c2C(=O)O1 view Xenocoumacin II NH O OH OH NH OH O O
FR900098 37 0.53 0.4 0.51 1.0 Non detected. MIBiG Source CC(=O)N(O)CCCP(=O)(O)O view FR900098 O N OH P O OH OH
rhizocticin 38 0.52 0.29 0.58 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
albaflavenone 39 0.52 0.31 0.56 1.0 Non detected. MIBiG Source CC1=C2C(=O)C[C@H](C)[C@]23CC[C@@H](C3)C1(C)C view albaflavenone O H
Phosphinothricintripeptide 40 0.52 0.33 0.54 1.0 Non detected. MIBiG Source CP(=O)([O-])CCC([NH3+])C(=O)[O-] view Phosphinothricintripeptide P O O- NH3+ O O-
SCB1 41 0.51 0.28 0.56 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
Argimycin PIII 42 0.51 0.31 0.53 1.0 Non detected. MIBiG Source C/C=C/C=C/C=C/C1=NCCCC1 view Argimycin PIII N
gentamicin 43 0.5 0.28 0.53 1.0 Non detected. MIBiG Source CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O view gentamicin NH OH O OH O O NH2 NH2 H2N NH2 O OH
fortimicin 44 0.49 0.29 0.51 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
thiolactomycin 45 0.46 0.28 0.47 1.0 Non detected. MIBiG Source C=C/C(C)=C/[C@@]1(C)SC(=O)C(C)=C1O view thiolactomycin S O OH
Tu 3010 46 0.44 0.28 0.43 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 47 0.44 0.28 0.43 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
coelimycin P1 48 0.44 0.28 0.42 1.0 Non detected. MIBiG Source C/C=C/C(=O)/C1=C/C(=C2/C=CCCN2)SCC(NC(C)=O)C(=O)O1 view coelimycin P1 O NH S NH O O O
Fosfomycin 49 0.44 0.35 0.37 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+

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