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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

albaflavenone 44 0.43 0.2 0.46 1.0 Non detected. MIBiG Source CC1=C2C(=O)C[C@H](C)[C@]23CC[C@@H](C3)C1(C)C view albaflavenone
Tu 3010 45 0.43 0.2 0.46 1.0 Non detected. MIBiG Source C=C/C(C)=C/[C@@]1(CC(N)=O)SC(=O)C(CC)=C1O view Tu 3010
U-68204 46 0.43 0.2 0.46 1.0 Non detected. MIBiG Source C=C/C(C)=C/[C@@]1(CC)SC(=O)C(CC(N)=O)=C1O view U-68204
sodorifen 47 0.43 0.19 0.46 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
Fosfomycin 0 0.56 0.3 0.64 1.0 Non detected. MIBiG Source C[C@@H]1O[C@@H]1P(=O)([O-])[O-].[Na+].[Na+] view Fosfomycin
d-cycloserine 1 0.55 0.23 0.68 1.0 Non detected. MIBiG Source N[C@@H]1CONC1=O view d-cycloserine
Phosphinothricintripeptide 2 0.54 0.28 0.62 1.0 Non detected. MIBiG Source CP(=O)([O-])CCC([NH3+])C(=O)[O-] view Phosphinothricintripeptide
ectoine 3 0.54 0.27 0.62 1.0 Non detected. MIBiG Source CC1=NCC[C@@H](C(=O)O)N1 view ectoine
2-methylisoborneol 4 0.54 0.31 0.6 1.0 Non detected. MIBiG Source CC1(O)CC2CCC1(C)C2(C)C view 2-methylisoborneol
FR900098 5 0.52 0.25 0.61 1.0 Non detected. MIBiG Source CC(=O)N(O)CCCP(=O)(O)O view FR900098
2-Hydroxymethylclavam 6 0.51 0.21 0.62 1.0 Non detected. MIBiG Source O=C1C[C@@H]2O[C@@H](CO)CN12 view 2-Hydroxymethylclavam
desosamine 7 0.51 0.23 0.6 1.0 Non detected. MIBiG Source C[C@@H]1C[C@H](N(C)C)[C@@H](O)[C@H](O)O1 view desosamine
desosamine 8 0.51 0.23 0.6 1.0 Non detected. MIBiG Source CC1CC(N(C)C)C(O)C(O)O1 view desosamine
3-methylarginine 9 0.51 0.23 0.6 1.0 Non detected. MIBiG Source CC(CC[NH+]=C(N)N)C([NH3+])C(=O)[O-] view 3-methylarginine
geosmin 10 0.51 0.24 0.59 1.0 Non detected. MIBiG Source C[C@H]1CCC[C@@]2(C)CCCC[C@]12O view geosmin
2-deoxystreptamine 11 0.5 0.2 0.61 1.0 Non detected. MIBiG Source NC1CC(N)C(O)C(O)C1O view 2-deoxystreptamine
Clavam-2-carboxylate 12 0.5 0.2 0.61 1.0 Non detected. MIBiG Source O=C(O)[C@H]1CN2C(=O)C[C@@H]2O1 view Clavam-2-carboxylate
citrulline 13 0.5 0.19 0.61 1.0 Non detected. MIBiG Source NC(=O)NCCC[C@H](N)C(=O)O view citrulline
2-hydroxyethylclavam 14 0.5 0.19 0.61 1.0 Non detected. MIBiG Source O=C1C[C@@H]2O[C@@H](CCO)CN12 view 2-hydroxyethylclavam
fusaric acid 15 0.5 0.21 0.6 1.0 Non detected. MIBiG Source CCCCc1ccc(C(=O)O)nc1 view fusaric acid
Anatoxin-a 16 0.5 0.2 0.6 1.0 Non detected. MIBiG Source CC(=O)C1=CCC[C@@H]2CC[C@H]1N2 view Anatoxin-a
asperlactone 17 0.5 0.22 0.59 1.0 Non detected. MIBiG Source C[C@@H]1O[C@H]1C1=C[C@H]([C@H](C)O)OC1=O view asperlactone
Homoanatoxin-a 18 0.49 0.19 0.59 1.0 Non detected. MIBiG Source CCC(=O)C1=CCC[C@@H]2CC[C@H]1N2 view Homoanatoxin-a
2,4-Diacetylphloroglucinol 19 0.49 0.2 0.58 1.0 Non detected. MIBiG Source CC(=O)c1c(O)cc(O)c(C(C)=O)c1O view 2,4-Diacetylphloroglucinol
coronafacic acid 20 0.48 0.18 0.58 1.0 Non detected. MIBiG Source CC[C@H]1C=C(C(=O)O)[C@H]2CCC(=O)[C@H]2C1 view coronafacic acid
2,5-dialkylresorcinols 21 0.48 0.2 0.57 1.0 Non detected. MIBiG Source CC(C)CCCc1cc(O)c(C(C)C)c(O)c1 view 2,5-dialkylresorcinols
SCB1 22 0.48 0.19 0.57 1.0 Non detected. MIBiG Source CC(C)CCCC[C@H](O)[C@H]1C(=O)OC[C@H]1CO view SCB1
A-factor 23 0.48 0.19 0.57 1.0 Non detected. MIBiG Source CC(C)CCCCC(=O)C1C(=O)OC[C@H]1CO view A-factor
dihydroisoflavipucine 24 0.48 0.19 0.57 1.0 Non detected. MIBiG Source Cc1cc2c(c(=O)[nH]1)OC(C(O)CC(C)C)O2 view dihydroisoflavipucine
isoflavipucine 25 0.48 0.19 0.57 1.0 Non detected. MIBiG Source Cc1cc2c(c(=O)[nH]1)OC(C(=O)CC(C)C)O2 view isoflavipucine
Photopyrone A 26 0.48 0.18 0.57 1.0 Non detected. MIBiG Source CCCCCCc1c(O)cc(CC(C)C)oc1=O view Photopyrone A
SCB3 27 0.48 0.18 0.57 1.0 Non detected. MIBiG Source CCC(C)CCCC[C@H](O)[C@H]1C(=O)OC[C@H]1CO view SCB3
Photopyrone B 28 0.48 0.18 0.57 1.0 Non detected. MIBiG Source CC(C)CCCCc1c(O)cc(CC(C)C)oc1=O view Photopyrone B
itaconic acid 29 0.46 0.21 0.52 1.0 Non detected. MIBiG Source C=C(CC(=O)O)C(=O)O view itaconic acid
2-amino-4-methoxy-trans-3-butenoic acid 30 0.46 0.19 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
terrein 31 0.45 0.21 0.49 1.0 Non detected. MIBiG Source C/C=C/C1=CC(=O)[C@@H](O)[C@@H]1O view terrein
shanorellin 32 0.45 0.22 0.48 1.0 Non detected. MIBiG Source CC1=C(O)C(C)=C(CO)C(=O)C1=O view shanorellin
methylenomycin 33 0.45 0.24 0.47 1.0 Non detected. MIBiG Source C=C1C(=O)C2(C)OC2(C)C1C(=O)O view methylenomycin
terreic acid 34 0.44 0.19 0.49 1.0 Non detected. MIBiG Source CC1=C(O)C(=O)[C@@H]2O[C@@H]2C1=O view terreic acid
Argimycin PIX 35 0.44 0.19 0.48 1.0 Non detected. MIBiG Source C/C=C/C=C/CCC1CCCCN1 view Argimycin PIX
Argimycin PIII 36 0.44 0.19 0.48 1.0 Non detected. MIBiG Source C/C=C/C=C/C=C/C1=NCCCC1 view Argimycin PIII
thiolactomycin 37 0.44 0.21 0.47 1.0 Non detected. MIBiG Source C=C/C(C)=C/[C@@]1(C)SC(=O)C(C)=C1O view thiolactomycin
beta-trans-bergamotene 38 0.44 0.22 0.46 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
4-deoxygadusol 39 0.43 0.18 0.48 1.0 Non detected. MIBiG Source COC1=C(O)C[C@@](O)(CO)CC1=O view 4-deoxygadusol
Argimycin PVI 40 0.43 0.18 0.47 1.0 Non detected. MIBiG Source C/C=C/C=C1\C=C[C@@H]2NCCC[C@H]12 view Argimycin PVI
(+)-eremophilene 41 0.43 0.21 0.46 1.0 Non detected. MIBiG Source C=C(C)C1CCC2=CCCC(C)C2(C)C1 view (+)-eremophilene
(-)-delta-cadinene 42 0.43 0.21 0.46 1.0 Non detected. MIBiG Source CC1=C[C@H]2C(=C(C)CC[C@@H]2C(C)C)CC1 view (-)-delta-cadinene
(+)-T-muurolol 43 0.43 0.2 0.46 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
isotrichotriol 48 0.42 0.18 0.45 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
apotrichodiol 49 0.42 0.18 0.45 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

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