Cluster scaffolds:

1

Putative metabolites:


Name Rank Metabolite Score Similarity MCS Score Post-Mod Score Post-Mod Info Source Link Smiles Molview Full Name Figure
Phosphinothricintripeptide 0 0.6 0.36 0.67 1.0 Non detected. MIBiG Source CP(=O)([O-])CCC([NH3+])C(=O)[O-] view Phosphinothricintripeptide P O O- NH3+ O O-
2-methylisoborneol 1 0.59 0.38 0.64 1.0 Non detected. MIBiG Source CC1(O)CC2CCC1(C)C2(C)C view 2-methylisoborneol OH
ectoine 2 0.58 0.3 0.68 1.0 Non detected. MIBiG Source CC1=NCC[C@@H](C(=O)O)N1 view ectoine N O OH NH
fusaric acid 3 0.56 0.31 0.63 1.0 Non detected. MIBiG Source CCCCc1ccc(C(=O)O)nc1 view fusaric acid O OH N
citrulline 4 0.55 0.27 0.65 1.0 Non detected. MIBiG Source NC(=O)NCCC[C@H](N)C(=O)O view citrulline H2N O NH NH2 O OH
desosamine 5 0.55 0.26 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
2-hydroxyethylclavam 6 0.55 0.26 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
desosamine 7 0.55 0.26 0.65 1.0 Non detected. MIBiG Source CC1CC(N(C)C)C(O)C(O)O1 view desosamine N OH OH O
geosmin 8 0.55 0.3 0.63 1.0 Non detected. MIBiG Source C[C@H]1CCC[C@@]2(C)CCCC[C@]12O view geosmin OH
2-deoxystreptamine 9 0.54 0.23 0.66 1.0 Non detected. MIBiG Source NC1CC(N)C(O)C(O)C1O view 2-deoxystreptamine NH2 H2N HO OH OH
3-methylarginine 10 0.54 0.26 0.64 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-
asperlactone 11 0.53 0.25 0.63 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
Homoanatoxin-a 12 0.53 0.25 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
2,4-Diacetylphloroglucinol 13 0.52 0.23 0.62 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
Anatoxin-a 25 0.5 0.27 0.55 1.0 Non detected. MIBiG Source CC(=O)C1=CCC[C@@H]2CC[C@H]1N2 view Anatoxin-a O NH H H
coronafacic acid 14 0.52 0.24 0.61 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
2-amino-4-methoxy-trans-3-butenoic acid 15 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
Photopyrone A 16 0.52 0.26 0.6 1.0 Non detected. MIBiG Source CCCCCCc1c(O)cc(CC(C)C)oc1=O view Photopyrone A HO O O
2,5-dialkylresorcinols 17 0.52 0.26 0.6 1.0 Non detected. MIBiG Source CC(C)CCCc1cc(O)c(C(C)C)c(O)c1 view 2,5-dialkylresorcinols OH OH
SCB1 18 0.52 0.25 0.6 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
A-factor 19 0.52 0.25 0.6 1.0 Non detected. MIBiG Source CC(C)CCCCC(=O)C1C(=O)OC[C@H]1CO view A-factor O O O HO
SCB2 20 0.52 0.24 0.6 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 21 0.51 0.23 0.6 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
Photopyrone C 22 0.51 0.24 0.59 1.0 Non detected. MIBiG Source CCCCCCCCc1c(O)cc(CC(C)C)oc1=O view Photopyrone C HO O O
Photopyrone B 23 0.51 0.23 0.59 1.0 Non detected. MIBiG Source CC(C)CCCCc1c(O)cc(CC(C)C)oc1=O view Photopyrone B HO O O
terrein 24 0.5 0.24 0.56 1.0 Non detected. MIBiG Source C/C=C/C1=CC(=O)[C@@H](O)[C@@H]1O view terrein O OH OH
methylenomycin 26 0.5 0.27 0.54 1.0 Non detected. MIBiG Source C=C1C(=O)C2(C)OC2(C)C1C(=O)O view methylenomycin O O O OH
beta-trans-bergamotene 27 0.5 0.28 0.53 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
Fosfomycin 28 0.5 0.33 0.5 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+
terreic acid 29 0.49 0.22 0.56 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 30 0.49 0.25 0.54 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 31 0.49 0.25 0.54 1.0 Non detected. MIBiG Source COC1=C(O)C[C@@](O)(CO)CC1=O view 4-deoxygadusol O OH HO HO O
Argimycin PIX 32 0.49 0.25 0.54 1.0 Non detected. MIBiG Source C/C=C/C=C/CCC1CCCCN1 view Argimycin PIX NH
Argimycin PIII 33 0.49 0.25 0.54 1.0 Non detected. MIBiG Source C/C=C/C=C/C=C/C1=NCCCC1 view Argimycin PIII N
(-)-delta-cadinene 34 0.49 0.27 0.53 1.0 Non detected. MIBiG Source CC1=C[C@H]2C(=C(C)CC[C@@H]2C(C)C)CC1 view (-)-delta-cadinene H
(+)-eremophilene 35 0.49 0.27 0.53 1.0 Non detected. MIBiG Source C=C(C)C1CCC2=CCCC(C)C2(C)C1 view (+)-eremophilene
Argimycin PVI 36 0.48 0.24 0.54 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
thiolactomycin 37 0.48 0.24 0.54 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 PV 38 0.48 0.23 0.53 1.0 Non detected. MIBiG Source C/C=C/C=C1\C=C[C@@H]2NCCC[C@]12O view Argimycin PV NH HO H
(+)-T-muurolol 39 0.48 0.26 0.52 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
albaflavenone 40 0.48 0.25 0.52 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
FR900098 41 0.48 0.33 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
1-heptadecene 42 0.47 0.23 0.52 1.0 Non detected. MIBiG Source C=CCCCCCCCCCCCCCCC view 1-heptadecene
Tu 3010 43 0.47 0.25 0.51 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 44 0.47 0.25 0.51 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
apotrichodiol 45 0.47 0.23 0.51 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
2-Hydroxymethylclavam 46 0.47 0.29 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
isotrichotriol 47 0.46 0.23 0.5 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
Clavam-2-carboxylate 48 0.46 0.27 0.47 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
2-Formyloxymethylclavam 49 0.44 0.24 0.46 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