SeMPI 2.0

Cluster scaffolds:

NH2 O OH

1

Putative metabolites:


Name Rank Metabolite Score Similarity MCS Score Post-Mod Score Post-Mod Info Source Link Smiles Molview Full Name Figure
vibrioferrin 41 0.44 0.19 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
Clavam-2-carboxylate 0 0.62 0.32 0.74 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
d-cycloserine 1 0.62 0.34 0.73 1.0 Non detected. MIBiG Source N[C@@H]1CONC1=O view d-cycloserine H2N O NH O
itaconic acid 2 0.62 0.53 0.6 1.0 Non detected. MIBiG Source C=C(CC(=O)O)C(=O)O view itaconic acid O HO O HO
cephalosporin, cefEFG genes 15 0.5 0.2 0.61 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
biotin 16 0.5 0.28 0.55 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 17 0.5 0.33 0.5 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
ectoine 3 0.57 0.35 0.63 1.0 Non detected. MIBiG Source CC1=NCC[C@@H](C(=O)O)N1 view ectoine N O OH NH
6-methylsalicyclic acid 9 0.52 0.25 0.61 1.0 Non detected. MIBiG Source Cc1cccc(O)c1C(=O)O view 6-methylsalicyclic acid OH O OH
citrulline 4 0.57 0.39 0.6 1.0 Non detected. MIBiG Source NC(=O)NCCC[C@H](N)C(=O)O view citrulline H2N O NH NH2 O OH
2-amino-4-methoxy-trans-3-butenoic acid 5 0.57 0.49 0.52 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
clavulanic acid 6 0.54 0.27 0.63 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
mycophenolic acid 30 0.46 0.22 0.5 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
belactosin C 31 0.46 0.22 0.5 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
methylenomycin 7 0.53 0.31 0.58 1.0 Non detected. MIBiG Source C=C1C(=O)C2(C)OC2(C)C1C(=O)O view methylenomycin O O O OH
Phosphinothricintripeptide 8 0.52 0.22 0.62 1.0 Non detected. MIBiG Source CP(=O)([O-])CCC([NH3+])C(=O)[O-] view Phosphinothricintripeptide P O O- NH3+ O O-
kasugamycin 46 0.42 0.2 0.44 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
Orsellinic acid 10 0.52 0.24 0.6 1.0 Non detected. MIBiG Source Cc1cc(O)cc(O)c1C(=O)O view Orsellinic acid HO OH O OH
tabtoxin 11 0.52 0.27 0.58 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
lysergic acid 12 0.51 0.18 0.63 1.0 Non detected. MIBiG Source CN1C[C@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21 view lysergic acid N O HO NH H
polyoxin 13 0.51 0.21 0.62 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
fusaric acid 14 0.51 0.25 0.58 1.0 Non detected. MIBiG Source CCCCc1ccc(C(=O)O)nc1 view fusaric acid O OH N
3-methylarginine 18 0.49 0.19 0.59 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-
blasticidin 19 0.49 0.18 0.59 1.0 Non detected. MIBiG Source CN(CC[C@H](N)CC(=O)N[C@@H]1C=C[C@@H](n2ccc(N)nc2=O)O[C@H]1C(=O)O)C(=N)N view blasticidin N NH2 O NH N NH2 N O O O OH NH H2N
pentalenolactone 47 0.4 0.2 0.4 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
cephalosporin C 48 0.39 0.19 0.38 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
cremeomycin 20 0.49 0.21 0.57 1.0 Non detected. MIBiG Source COc1ccc(C(=O)O)c([O-])c1[N+]#N view cremeomycin O O OH O- N+ N
isopenicillin N 21 0.49 0.22 0.56 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
arginomycin 22 0.48 0.17 0.59 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
tropodithietic acid 23 0.48 0.17 0.58 1.0 Non detected. MIBiG Source O=C(O)c1c(=O)cccc2ssc12 view tropodithietic acid O OH O S S
cystargolide A 39 0.44 0.17 0.5 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
argimycin PI 40 0.44 0.17 0.5 1.0 Non detected. MIBiG Source CC(=O)N[C@@H](CS/C(C)=C/C=C1\C=Cc2ncccc21)C(=O)O view argimycin PI O NH S N O HO
lorneic acid A 24 0.48 0.25 0.53 1.0 Non detected. MIBiG Source CCCC/C=C/c1cc(C)ccc1/C=C/CC(=O)O view lorneic acid A O OH
thienamycin 25 0.48 0.31 0.47 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
cephamycin C 49 0.38 0.18 0.38 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
Caryoynencin 26 0.47 0.22 0.52 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
rhizocticin 27 0.47 0.23 0.51 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
eicosapentaenoic acid 28 0.46 0.21 0.51 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
valclavam 29 0.46 0.23 0.5 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
coronafacic acid 32 0.46 0.25 0.49 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
mycosporine glycine 33 0.46 0.26 0.48 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
Wortmanamide 34 0.45 0.19 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
belactosin A 35 0.45 0.21 0.49 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
monodictyphenone 36 0.44 0.17 0.51 1.0 Non detected. MIBiG Source Cc1cc(O)c(C(=O)c2c(O)cccc2O)c(C(=O)O)c1 view monodictyphenone OH O OH OH O OH
cystargolide B 37 0.44 0.18 0.5 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
coronatine 38 0.44 0.18 0.5 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
herboxidiene 42 0.43 0.17 0.48 1.0 Non detected. MIBiG Source CO[C@@H]([C@@H](C)O)[C@@H](C)[C@H]1O[C@]1(C)C[C@H](C)/C=C/C=C(\C)[C@H]1O[C@@H](CC(=O)O)CC[C@@H]1C view herboxidiene O HO O O O OH
gaudimycin D 43 0.43 0.18 0.47 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
shinorine 44 0.43 0.21 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
pyochelin 45 0.43 0.2 0.45 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

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