SeMPI 2.0

Cluster scaffolds:

O

1

Putative metabolites:


Name Rank Metabolite Score Similarity MCS Score Post-Mod Score Post-Mod Info Source Link Smiles Molview Full Name Figure
coronafacic acid 4 0.63 0.38 0.72 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
pyochelin 25 0.54 0.35 0.57 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
cetoniacytone A 26 0.54 0.36 0.55 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
Tu 3010 27 0.54 0.4 0.52 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 28 0.54 0.4 0.52 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
2-methylisoborneol 0 0.65 0.35 0.79 1.0 Non detected. MIBiG Source CC1(O)CC2CCC1(C)C2(C)C view 2-methylisoborneol OH
terrein 1 0.65 0.54 0.64 1.0 Non detected. MIBiG Source C/C=C/C1=CC(=O)[C@@H](O)[C@@H]1O view terrein O OH OH
Argimycin PV 2 0.64 0.4 0.74 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 3 0.63 0.39 0.72 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
shanorellin 5 0.62 0.41 0.68 1.0 Non detected. MIBiG Source CC1=C(O)C(C)=C(CO)C(=O)C1=O view shanorellin HO OH O O
methylenomycin 6 0.62 0.42 0.67 1.0 Non detected. MIBiG Source C=C1C(=O)C2(C)OC2(C)C1C(=O)O view methylenomycin O O O OH
Anatoxin-a 7 0.62 0.44 0.65 1.0 Non detected. MIBiG Source CC(=O)C1=CCC[C@@H]2CC[C@H]1N2 view Anatoxin-a O NH H H
citrinin 8 0.6 0.32 0.72 1.0 Non detected. MIBiG Source CC1=C2C(=CO[C@H](C)[C@H]2C)C(=O)C(=C(O)O)C1=O view citrinin O O OH OH O
beta-trans-bergamotene 9 0.6 0.35 0.68 1.0 Non detected. MIBiG Source C=C1CC[C@H]2C[C@@H]1[C@]2(C)CCC=C(C)C view beta-trans-bergamotene H H
Homoanatoxin-a 10 0.6 0.42 0.63 1.0 Non detected. MIBiG Source CCC(=O)C1=CCC[C@@H]2CC[C@H]1N2 view Homoanatoxin-a O NH H H
albaflavenone 11 0.59 0.36 0.66 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
huperzine A 12 0.58 0.32 0.67 1.0 Non detected. MIBiG Source C/C=C1\C2C=C(C)CC1(N)c1ccc(=O)[nH]c1C2 view huperzine A NH2 O NH
momilactone 13 0.58 0.33 0.66 1.0 Non detected. MIBiG Source C=C[C@]1(C)CC[C@@H]2C(=C[C@H]3OC(=O)[C@@]4(C)C(=O)CC[C@@]2(C)[C@@H]34)C1 view momilactone O O O H H H
Malleilactone 14 0.57 0.33 0.64 1.0 Non detected. MIBiG Source CCCCCCC/C=C(C)/C(O)=C1\C=C(C(=O)CC)OC1=O view Malleilactone OH O O O
terreic acid 15 0.57 0.36 0.62 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
Argimycin PVI 16 0.57 0.41 0.58 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 17 0.56 0.38 0.59 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
thiolactomycin 18 0.56 0.45 0.53 1.0 Non detected. MIBiG Source C=C/C(C)=C/[C@@]1(C)SC(=O)C(C)=C1O view thiolactomycin S O OH
deoxynivalenol 19 0.55 0.33 0.6 1.0 Non detected. MIBiG Source CC1=C[C@H]2O[C@@H]3[C@H](O)C[C@@](C)([C@]34CO4)[C@@]2(CO)[C@H](O)C1=O view deoxynivalenol O HO O OH OH O H H
(+)-eremophilene 20 0.55 0.35 0.59 1.0 Non detected. MIBiG Source C=C(C)C1CCC2=CCCC(C)C2(C)C1 view (+)-eremophilene
phytocassane 21 0.55 0.34 0.59 1.0 Non detected. MIBiG Source C=CC1=CC(=O)[C@H]2[C@@H](CC[C@H]3C(C)(C)C(=O)[C@@H](O)C[C@]23C)[C@H]1C view phytocassane O O OH H H H
9-methylstreptimidone 22 0.55 0.37 0.57 1.0 Non detected. MIBiG Source C/C=C\C(C)=C\[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1 view 9-methylstreptimidone O OH O NH O
lycosantalonol 23 0.54 0.32 0.59 1.0 Non detected. MIBiG Source CC(C)=CCCC(C)(O)C(=O)CC[C@]1(C)C2CC3C(C2)C31C view lycosantalonol HO O
(-)-delta-cadinene 24 0.54 0.32 0.59 1.0 Non detected. MIBiG Source CC1=C[C@H]2C(=C(C)CC[C@@H]2C(C)C)CC1 view (-)-delta-cadinene H
A-factor 29 0.53 0.33 0.57 1.0 Non detected. MIBiG Source CC(C)CCCCC(=O)C1C(=O)OC[C@H]1CO view A-factor O O O HO
4-deoxygadusol 30 0.53 0.35 0.55 1.0 Non detected. MIBiG Source COC1=C(O)C[C@@](O)(CO)CC1=O view 4-deoxygadusol O OH HO HO O
acinetobactin 31 0.52 0.32 0.54 1.0 Non detected. MIBiG Source C[C@H]1O/C(=C2/C=CC=C(O)C2=O)N[C@H]1C(=O)N(O)CCc1cnc[nH]1 view acinetobactin O OH O NH O N OH N NH
asperlactone 32 0.52 0.41 0.49 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
cyclizidine 33 0.51 0.33 0.52 1.0 Non detected. MIBiG Source CC(/C=C/C1CC1)=C\[C@@H]1[C@@H](O)[C@](C)(O)[C@@H]2[C@H]3O[C@H]3CCN21 view cyclizidine OH HO O N H H H
porothramycin 34 0.5 0.34 0.5 1.0 Non detected. MIBiG Source COc1cccc2c1N[C@H](O)C1CC(/C=C/C(=O)N(C)C)=CN1C2=O view porothramycin O NH OH O N N O
Gliotoxin 35 0.5 0.35 0.49 1.0 Non detected. MIBiG Source CN1C(=O)[C@]23CC4=CC=C[C@H](O)[C@H]4N2C(=O)[C@@]1(CO)SS3 view Gliotoxin N O OH N O OH S S H
Argimycin PIII 36 0.5 0.44 0.41 1.0 Non detected. MIBiG Source C/C=C/C=C/C=C/C1=NCCCC1 view Argimycin PIII N
Argimycin PIX 37 0.49 0.36 0.46 1.0 Non detected. MIBiG Source C/C=C/C=C/CCC1CCCCN1 view Argimycin PIX NH
haliamide 38 0.49 0.36 0.46 1.0 Non detected. MIBiG Source C=CC(C)C/C(C)=C/C=C/C(C)NC(=O)c1ccccc1 view haliamide NH O
thienamycin 39 0.48 0.32 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
desosamine 40 0.48 0.33 0.47 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 41 0.48 0.33 0.47 1.0 Non detected. MIBiG Source CC1CC(N(C)C)C(O)C(O)O1 view desosamine N OH OH O
coelimycin P1 42 0.46 0.32 0.44 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
xenolozoyenone 43 0.46 0.34 0.41 1.0 Non detected. MIBiG Source CCCCCC/C=C/C=C/C=C/C(O)=C1\C(=O)CN(O)C1=O view xenolozoyenone OH O N HO O
clavulanic acid 44 0.45 0.35 0.39 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
Fosfomycin 45 0.45 0.35 0.38 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+
2-hydroxyethylclavam 46 0.43 0.36 0.34 1.0 Non detected. MIBiG Source O=C1C[C@@H]2O[C@@H](CCO)CN12 view 2-hydroxyethylclavam O O HO N H
2-Hydroxymethylclavam 47 0.38 0.35 0.25 1.0 Non detected. MIBiG Source O=C1C[C@@H]2O[C@@H](CO)CN12 view 2-Hydroxymethylclavam O O OH N H
2-Formyloxymethylclavam 48 0.37 0.34 0.23 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
FR900098 49 0.36 0.38 0.19 1.0 Non detected. MIBiG Source CC(=O)N(O)CCCP(=O)(O)O view FR900098 O N OH P O OH OH

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