SeMPI 2.0

Cluster scaffolds:

OH

1

Putative metabolites:


Name Rank Metabolite Score Similarity MCS Score Post-Mod Score Post-Mod Info Source Link Smiles Molview Full Name Figure
clavulanic acid 40 0.44 0.25 0.44 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
4´-oxomacrophorin A 41 0.43 0.22 0.45 1.0 Non detected. MIBiG Source C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@]12O[C@@H]1C(=O)C(CO)=CC2=O view 4´-oxomacrophorin A O O OH O H H
itaconic acid 0 0.56 0.24 0.68 1.0 Non detected. MIBiG Source C=C(CC(=O)O)C(=O)O view itaconic acid O HO O HO
Argimycin PV 1 0.55 0.26 0.66 1.0 Non detected. MIBiG Source C/C=C/C=C1\C=C[C@@H]2NCCC[C@]12O view Argimycin PV NH HO H
cetoniacytone A 2 0.55 0.27 0.65 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
thiolactomycin 3 0.55 0.35 0.59 1.0 Non detected. MIBiG Source C=C/C(C)=C/[C@@]1(C)SC(=O)C(C)=C1O view thiolactomycin S O OH
Argimycin PIV 4 0.54 0.25 0.65 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
2-methylisoborneol 5 0.54 0.32 0.6 1.0 Non detected. MIBiG Source CC1(O)CC2CCC1(C)C2(C)C view 2-methylisoborneol OH
terrein 6 0.54 0.36 0.55 1.0 Non detected. MIBiG Source C/C=C/C1=CC(=O)[C@@H](O)[C@@H]1O view terrein O OH OH
4-deoxygadusol 7 0.53 0.28 0.6 1.0 Non detected. MIBiG Source COC1=C(O)C[C@@](O)(CO)CC1=O view 4-deoxygadusol O OH HO HO O
methylenomycin 8 0.53 0.3 0.59 1.0 Non detected. MIBiG Source C=C1C(=O)C2(C)OC2(C)C1C(=O)O view methylenomycin O O O OH
Fosfomycin 9 0.53 0.31 0.58 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+
Bicyclomycin 10 0.52 0.26 0.6 1.0 Non detected. MIBiG Source C=C1CCO[C@@]2([C@@H](O)[C@@](C)(O)CO)NC(=O)[C@]1(O)NC2=O view Bicyclomycin O OH OH OH NH O OH NH O
Anatoxin-a 11 0.51 0.22 0.6 1.0 Non detected. MIBiG Source CC(=O)C1=CCC[C@@H]2CC[C@H]1N2 view Anatoxin-a O NH H H
shanorellin 18 0.5 0.4 0.45 1.0 Non detected. MIBiG Source CC1=C(O)C(C)=C(CO)C(=O)C1=O view shanorellin HO OH O O
geosmin 12 0.51 0.25 0.59 1.0 Non detected. MIBiG Source C[C@H]1CCC[C@@]2(C)CCCC[C@]12O view geosmin OH
Tu 3010 13 0.51 0.28 0.56 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 14 0.51 0.27 0.56 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
2,4-Diacetylphloroglucinol 15 0.5 0.22 0.58 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
(+)-T-muurolol 16 0.5 0.25 0.57 1.0 Non detected. MIBiG Source CC1=C[C@@H]2[C@@H](C(C)C)CC[C@@](C)(O)[C@@H]2CC1 view (+)-T-muurolol OH H H
asperlactone 17 0.5 0.32 0.52 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
mycosporine glycine 19 0.49 0.22 0.56 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
apotrichodiol 20 0.49 0.25 0.55 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 21 0.49 0.24 0.55 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
sambucinol 22 0.48 0.24 0.54 1.0 Non detected. MIBiG Source CC1=CC23OC4C(O)C[C@@](C)(C4(CO)O2)C3(C)CC1 view sambucinol O HO HO O
isotrichotriol 23 0.48 0.23 0.54 1.0 Non detected. MIBiG Source CC1=CC(O)[C@@](C)([C@@]2(C)C[C@@H](O)[C@@H](O)C23CO3)CC1 view isotrichotriol OH OH OH O
viguiepinol 24 0.48 0.22 0.54 1.0 Non detected. MIBiG Source C=C[C@@]1(C)CC=C2[C@@H](CC[C@@H]3C(C)(C)[C@@H](O)CC[C@@]23C)C1 view viguiepinol OH H H
depudecin 25 0.48 0.27 0.5 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
2-Hydroxymethylclavam 26 0.48 0.32 0.48 1.0 Non detected. MIBiG Source O=C1C[C@@H]2O[C@@H](CO)CN12 view 2-Hydroxymethylclavam O O OH N H
terreic acid 27 0.48 0.34 0.46 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
beta-trans-bergamotene 28 0.46 0.23 0.5 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
(+)-eremophilene 29 0.46 0.23 0.5 1.0 Non detected. MIBiG Source C=C(C)C1CCC2=CCCC(C)C2(C)C1 view (+)-eremophilene
SCB1 30 0.46 0.24 0.49 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
FR900098 49 0.4 0.31 0.31 1.0 Non detected. MIBiG Source CC(=O)N(O)CCCP(=O)(O)O view FR900098 O N OH P O OH OH
A-factor 31 0.46 0.24 0.49 1.0 Non detected. MIBiG Source CC(C)CCCCC(=O)C1C(=O)OC[C@H]1CO view A-factor O O O HO
sodorifen 32 0.46 0.24 0.49 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
SCB2 33 0.46 0.23 0.49 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 34 0.46 0.23 0.49 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
2-deoxystreptamine 35 0.46 0.27 0.47 1.0 Non detected. MIBiG Source NC1CC(N)C(O)C(O)C1O view 2-deoxystreptamine NH2 H2N HO OH OH
desosamine 36 0.46 0.29 0.46 1.0 Non detected. MIBiG Source CC1CC(N(C)C)C(O)C(O)O1 view desosamine N OH OH O
2-hydroxyethylclavam 37 0.46 0.29 0.46 1.0 Non detected. MIBiG Source O=C1C[C@@H]2O[C@@H](CCO)CN12 view 2-hydroxyethylclavam O O HO N H
desosamine 38 0.46 0.29 0.46 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
elymoclavine 39 0.44 0.22 0.47 1.0 Non detected. MIBiG Source CN1CC(CO)=C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 view elymoclavine N HO NH H H
macrophorin A 42 0.43 0.22 0.45 1.0 Non detected. MIBiG Source C=C1CCC2C(C)(C)CCCC2(C)C1CC12OC1C(O)C(CO)=CC2=O view macrophorin A O OH OH O
citrinin 43 0.42 0.24 0.41 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
Phosphinothricintripeptide 44 0.42 0.24 0.4 1.0 Non detected. MIBiG Source CP(=O)([O-])CCC([NH3+])C(=O)[O-] view Phosphinothricintripeptide P O O- NH3+ O O-
ectoine 45 0.42 0.24 0.4 1.0 Non detected. MIBiG Source CC1=NCC[C@@H](C(=O)O)N1 view ectoine N O OH NH
botryenalol 46 0.42 0.24 0.4 1.0 Non detected. MIBiG Source CC(=O)O[C@H]1C[C@@H](C)C(C=O)=C2[C@@H]1C(C)(C)C[C@]2(C)CO view botryenalol O O O HO H
deoxynivalenol 47 0.41 0.23 0.4 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
nivalenol 48 0.41 0.22 0.4 1.0 Non detected. MIBiG Source CC1=C[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@@](C)([C@]34CO4)[C@@]2(CO)[C@H](O)C1=O view nivalenol O HO HO O OH OH O H H

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