SeMPI 2.0

Cluster scaffolds:

NH2 HO

1

Putative metabolites:


Name Rank Metabolite Score Similarity MCS Score Post-Mod Score Post-Mod Info Source Link Smiles Molview Full Name Figure
d-cycloserine 0 0.6 0.28 0.75 1.0 Non detected. MIBiG Source N[C@@H]1CONC1=O view d-cycloserine H2N O NH O
2-deoxystreptamine 1 0.56 0.28 0.66 1.0 Non detected. MIBiG Source NC1CC(N)C(O)C(O)C1O view 2-deoxystreptamine NH2 H2N HO OH OH
2-Hydroxymethylclavam 2 0.55 0.24 0.67 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 0.53 0.22 0.65 1.0 Non detected. MIBiG Source O=C1C[C@@H]2O[C@@H](CCO)CN12 view 2-hydroxyethylclavam O O HO N H
2-amino-4-methoxy-trans-3-butenoic acid 4 0.52 0.23 0.61 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
desosamine 5 0.51 0.17 0.65 1.0 Non detected. MIBiG Source CC1CC(N(C)C)C(O)C(O)O1 view desosamine N OH OH O
desosamine 6 0.51 0.17 0.65 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
Argimycin PV 7 0.51 0.2 0.62 1.0 Non detected. MIBiG Source C/C=C/C=C1\C=C[C@@H]2NCCC[C@]12O view Argimycin PV NH HO H
Argimycin PIV 8 0.5 0.19 0.61 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 9 0.5 0.18 0.61 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
tabtoxin 10 0.49 0.18 0.59 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
FR900098 30 0.43 0.19 0.47 1.0 Non detected. MIBiG Source CC(=O)N(O)CCCP(=O)(O)O view FR900098 O N OH P O OH OH
thiolactomycin 35 0.41 0.16 0.45 1.0 Non detected. MIBiG Source C=C/C(C)=C/[C@@]1(C)SC(=O)C(C)=C1O view thiolactomycin S O OH
istamycin 11 0.48 0.17 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
decarbamoylsaxitoxin 12 0.47 0.14 0.59 1.0 Non detected. MIBiG Source NC1=N[C@@]23[C@@H](N1)[C@H](CO)N=C(N)N2CCC3(O)O view decarbamoylsaxitoxin NH2 N NH HO N NH2 N OH OH H
chloramphenicol 13 0.47 0.14 0.59 1.0 Non detected. MIBiG Source O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl view chloramphenicol O NH HO OH N+ O O- Cl Cl
toyocamycin 14 0.47 0.15 0.58 1.0 Non detected. MIBiG Source N#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12 view toyocamycin N N O HO HO OH N N NH2
sangivamycin 15 0.47 0.15 0.58 1.0 Non detected. MIBiG Source NC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12 view sangivamycin NH2 O N O HO HO OH N N NH2
5-(2-Hydroxyacetyl)-5,10-dihydrophenazine-1-carboxylic acid 16 0.47 0.14 0.58 1.0 Non detected. MIBiG Source CC(=O)c1cccc2c1Nc1ccccc1N2C(=O)CO view 5-(2-Hydroxyacetyl)-5,10-dihydrophenazine-1-carboxylic acid O NH N O OH
citrulline 17 0.47 0.18 0.56 1.0 Non detected. MIBiG Source NC(=O)NCCC[C@H](N)C(=O)O view citrulline H2N O NH NH2 O OH
ribostamycin 18 0.46 0.15 0.55 1.0 Non detected. MIBiG Source NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O view ribostamycin NH2 O O NH2 NH2 HO O O HO HO OH NH2 OH OH
clavulanic acid 19 0.46 0.19 0.53 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
2-methylisoborneol 31 0.43 0.19 0.46 1.0 Non detected. MIBiG Source CC1(O)CC2CCC1(C)C2(C)C view 2-methylisoborneol OH
bactobolin 32 0.42 0.14 0.49 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
mycosporine glycine 20 0.46 0.19 0.52 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
thienamycin 21 0.46 0.21 0.51 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
tobramycin 22 0.45 0.14 0.55 1.0 Non detected. MIBiG Source NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O view tobramycin H2N O O NH2 H2N O O OH HO NH2 OH OH NH2 OH
kanamycin 23 0.45 0.14 0.55 1.0 Non detected. MIBiG Source NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O view kanamycin H2N O O NH2 H2N O O OH HO NH2 OH OH OH OH OH
Alanylclavam 24 0.45 0.15 0.53 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
polyoxin 25 0.43 0.15 0.5 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
zwittermycin A 26 0.43 0.16 0.49 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
shinorine 27 0.43 0.15 0.49 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
valclavam 28 0.43 0.15 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
terrein 29 0.43 0.19 0.47 1.0 Non detected. MIBiG Source C/C=C/C1=CC(=O)[C@@H](O)[C@@H]1O view terrein O OH OH
lymphostinol 33 0.42 0.14 0.49 1.0 Non detected. MIBiG Source CC(=O)Nc1cc(N)c2c3c(cc(C(=O)CCO)nc13)C=N2 view lymphostinol O NH H2N O OH N N
asperlactone 34 0.41 0.17 0.45 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
geosmin 36 0.41 0.15 0.45 1.0 Non detected. MIBiG Source C[C@H]1CCC[C@@]2(C)CCCC[C@]12O view geosmin OH
Argimycin PIX 37 0.4 0.14 0.45 1.0 Non detected. MIBiG Source C/C=C/C=C/CCC1CCCCN1 view Argimycin PIX NH
Argimycin PVI 38 0.4 0.14 0.45 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
depudecin 39 0.4 0.14 0.44 1.0 Non detected. MIBiG Source C=C[C@@H](O)[C@@H]1O[C@H]1/C=C/C1O[C@H]1[C@@H](C)O view depudecin OH O O HO
SCB1 40 0.4 0.15 0.43 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
SCB2 41 0.4 0.15 0.43 1.0 Non detected. MIBiG Source CCCCCCC[C@H](O)[C@H]1C(=O)OC[C@H]1CO view SCB2 OH O O HO
SCB3 42 0.39 0.14 0.43 1.0 Non detected. MIBiG Source CCC(C)CCCC[C@H](O)[C@H]1C(=O)OC[C@H]1CO view SCB3 OH O O HO
mycophenolic acid 43 0.39 0.14 0.42 1.0 Non detected. MIBiG Source Cc1c(Br)c(C)n2c(CSCCO)cnc2c1Br view mycophenolic acid Br N S HO N Br
apotrichodiol 44 0.39 0.14 0.42 1.0 Non detected. MIBiG Source CC1=C[C@@H]2O[C@]3(CO)C[C@H](O)C[C@]3(C)[C@@]2(C)CC1 view apotrichodiol O HO HO H
deoxysambucinol 45 0.39 0.14 0.42 1.0 Non detected. MIBiG Source CC1=CC23O[C@@H]4CC[C@@](C)([C@]4(CO)O2)[C@@]3(C)CC1 view deoxysambucinol O HO O H
terreic acid 46 0.38 0.18 0.37 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
shanorellin 47 0.38 0.21 0.36 1.0 Non detected. MIBiG Source CC1=C(O)C(C)=C(CO)C(=O)C1=O view shanorellin HO OH O O
4-deoxygadusol 48 0.38 0.21 0.36 1.0 Non detected. MIBiG Source COC1=C(O)C[C@@](O)(CO)CC1=O view 4-deoxygadusol O OH HO HO O
A-factor 49 0.35 0.15 0.34 1.0 Non detected. MIBiG Source CC(C)CCCCC(=O)C1C(=O)OC[C@H]1CO view A-factor O O O HO

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