SeMPI 2.0

Cluster scaffolds:

CH4

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 0.16 0.1 0.0 1.0 Non detected. MIBiG Source N[C@@H]1CONC1=O view d-cycloserine H2N O NH O
Fosfomycin 1 0.16 0.09 0.0 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+
itaconic acid 2 0.16 0.08 0.0 1.0 Non detected. MIBiG Source C=C(CC(=O)O)C(=O)O view itaconic acid O HO O HO
2-amino-4-methoxy-trans-3-butenoic acid 3 0.15 0.07 0.0 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
Phosphinothricintripeptide 4 0.15 0.06 0.0 1.0 Non detected. MIBiG Source CP(=O)([O-])CCC([NH3+])C(=O)[O-] view Phosphinothricintripeptide P O O- NH3+ O O-
ectoine 5 0.15 0.06 0.0 1.0 Non detected. MIBiG Source CC1=NCC[C@@H](C(=O)O)N1 view ectoine N O OH NH
terrein 6 0.15 0.06 0.0 1.0 Non detected. MIBiG Source C/C=C/C1=CC(=O)[C@@H](O)[C@@H]1O view terrein O OH OH
6-methylsalicyclic acid 7 0.15 0.06 0.0 1.0 Non detected. MIBiG Source Cc1cccc(O)c1C(=O)O view 6-methylsalicyclic acid OH O OH
2-Hydroxymethylclavam 8 0.15 0.06 0.0 1.0 Non detected. MIBiG Source O=C1C[C@@H]2O[C@@H](CO)CN12 view 2-Hydroxymethylclavam O O OH N H
2-methylisoborneol 9 0.15 0.06 0.0 1.0 Non detected. MIBiG Source CC1(O)CC2CCC1(C)C2(C)C view 2-methylisoborneol OH
FR900098 10 0.15 0.06 0.0 1.0 Non detected. MIBiG Source CC(=O)N(O)CCCP(=O)(O)O view FR900098 O N OH P O OH OH
2-deoxystreptamine 11 0.15 0.06 0.0 1.0 Non detected. MIBiG Source NC1CC(N)C(O)C(O)C1O view 2-deoxystreptamine NH2 H2N HO OH OH
Clavam-2-carboxylate 12 0.15 0.06 0.0 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
Orsellinic acid 13 0.14 0.05 0.0 1.0 Non detected. MIBiG Source Cc1cc(O)cc(O)c1C(=O)O view Orsellinic acid HO OH O OH
terreic acid 14 0.14 0.05 0.0 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 15 0.14 0.05 0.0 1.0 Non detected. MIBiG Source C=C1C(=O)C2(C)OC2(C)C1C(=O)O view methylenomycin O O O OH
citrulline 16 0.14 0.05 0.0 1.0 Non detected. MIBiG Source NC(=O)NCCC[C@H](N)C(=O)O view citrulline H2N O NH NH2 O OH
desosamine 17 0.14 0.05 0.0 1.0 Non detected. MIBiG Source CC1CC(N(C)C)C(O)C(O)O1 view desosamine N OH OH O
2-hydroxyethylclavam 18 0.14 0.05 0.0 1.0 Non detected. MIBiG Source O=C1C[C@@H]2O[C@@H](CCO)CN12 view 2-hydroxyethylclavam O O HO N H
desosamine 19 0.14 0.05 0.0 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
3-methylarginine 20 0.14 0.05 0.0 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-
4-hydroxy-3-nitrosobenzamide 21 0.14 0.05 0.0 1.0 Non detected. MIBiG Source NC(=O)c1ccc(O)c(N=O)c1 view 4-hydroxy-3-nitrosobenzamide H2N O OH N O
4-deoxygadusol 22 0.14 0.05 0.0 1.0 Non detected. MIBiG Source COC1=C(O)C[C@@](O)(CO)CC1=O view 4-deoxygadusol O OH HO HO O
shanorellin 23 0.14 0.05 0.0 1.0 Non detected. MIBiG Source CC1=C(O)C(C)=C(CO)C(=O)C1=O view shanorellin HO OH O O
asperlactone 24 0.14 0.05 0.0 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
thiolactomycin 25 0.14 0.05 0.0 1.0 Non detected. MIBiG Source C=C/C(C)=C/[C@@]1(C)SC(=O)C(C)=C1O view thiolactomycin S O OH
2-Formyloxymethylclavam 26 0.14 0.05 0.0 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
fusaric acid 27 0.14 0.05 0.0 1.0 Non detected. MIBiG Source CCCCc1ccc(C(=O)O)nc1 view fusaric acid O OH N
Anatoxin-a 28 0.14 0.05 0.0 1.0 Non detected. MIBiG Source CC(=O)C1=CCC[C@@H]2CC[C@H]1N2 view Anatoxin-a O NH H H
cremeomycin 29 0.14 0.05 0.0 1.0 Non detected. MIBiG Source COc1ccc(C(=O)O)c([O-])c1[N+]#N view cremeomycin O O OH O- N+ N
2,4-Diacetylphloroglucinol 30 0.14 0.04 0.0 1.0 Non detected. MIBiG Source CC(=O)c1c(O)cc(O)c(C(C)=O)c1O view 2,4-Diacetylphloroglucinol O HO OH O OH
holomycin 31 0.14 0.04 0.0 1.0 Non detected. MIBiG Source CC(=O)Nc1c2sscc-2[nH]c1=O view holomycin O NH S S NH O
Alanylclavam 32 0.14 0.04 0.0 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
geosmin 33 0.14 0.04 0.0 1.0 Non detected. MIBiG Source C[C@H]1CCC[C@@]2(C)CCCC[C@]12O view geosmin OH
clavulanic acid 34 0.14 0.04 0.0 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
(-)-Mellein 35 0.14 0.04 0.0 1.0 Non detected. MIBiG Source C[C@@H]1Cc2cccc(O)c2C(=O)O1 view (-)-Mellein OH O O
cichorine 36 0.14 0.04 0.0 1.0 Non detected. MIBiG Source COc1c(C)c(O)cc2c1CNC2=O view cichorine O OH NH O
Argimycin PIX 37 0.14 0.04 0.0 1.0 Non detected. MIBiG Source C/C=C/C=C/CCC1CCCCN1 view Argimycin PIX NH
Argimycin PIII 38 0.14 0.04 0.0 1.0 Non detected. MIBiG Source C/C=C/C=C/C=C/C1=NCCCC1 view Argimycin PIII N
Homoanatoxin-a 39 0.14 0.04 0.0 1.0 Non detected. MIBiG Source CCC(=O)C1=CCC[C@@H]2CC[C@H]1N2 view Homoanatoxin-a O NH H H
thiolutin 40 0.14 0.04 0.0 1.0 Non detected. MIBiG Source CC(=O)Nc1c2sscc-2n(C)c1=O view thiolutin O NH S S N O
toxoflavin 41 0.14 0.04 0.0 1.0 Non detected. MIBiG Source Cn1ncnc2c(=O)n(C)c(=O)nc1-2 view toxoflavin N N N O N O N
sodorifen 42 0.14 0.04 0.0 1.0 Non detected. MIBiG Source C=C1[C@H](C)[C@@]2(C)C(C)=C(C)[C@](C)(C2C)[C@@H]1C view sodorifen
cetoniacytone A 43 0.14 0.04 0.0 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
3-(Z-2´-isocyanoethenyl)-indole 44 0.14 0.04 0.0 1.0 Non detected. MIBiG Source [C-]#[N+]/C=C\c1c[nH]c2ccccc12 view 3-(Z-2´-isocyanoethenyl)-indole C- N+ NH
depudecin 45 0.14 0.04 0.0 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
beta-trans-bergamotene 46 0.14 0.04 0.0 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
Argimycin PVI 47 0.14 0.04 0.0 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
coronafacic acid 48 0.14 0.04 0.0 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
flaviolin 49 0.14 0.04 0.0 1.0 Non detected. MIBiG Source O=C1C=C(O)c2c(O)cc(O)cc2C1=O view flaviolin O OH OH OH O

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