SeMPI 2.0

Cluster scaffolds:

OH * OH O NH NH

1

Putative metabolites:


Name Rank Metabolite Score Similarity MCS Score Post-Mod Score Post-Mod Info Source Link Smiles Molview Full Name Figure
vibrioferrin 21 0.46 0.39 0.62 0.0 Cl:0/2 MIBiG Source C[C@@H](C(=O)NCCC(C(=O)O)C(O)(CC(=O)O)C(=O)O)N1C(=O)CC[C@@]1(O)C(=O)O view vibrioferrin O NH O OH OH O OH O HO N O HO O OH
Xenocoumacin 1 22 0.45 0.39 0.6 0.0 Cl:0/2 MIBiG Source CC(C)CC(NC(=O)C(O)C(O)C(N)CCCN=C(N)N)C1Cc2cccc(O)c2C(=O)O1 view Xenocoumacin 1 NH O OH OH NH2 N NH2 NH2 HO O O
valclavam 23 0.45 0.44 0.58 0.0 Cl:0/2 MIBiG Source CC(C)C(N)C(=O)NC(C(=O)O)C(O)CC1CN2C(=O)CC2O1 view valclavam NH2 O NH O OH OH N O O
9-methylstreptimidone 24 0.45 0.43 0.57 0.0 Cl:0/2 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
Cinnabaramide 25 0.44 0.38 0.59 0.0 Cl:0/2 MIBiG Source CCCCCC[C@H]1C(=O)N[C@@]2([C@@H](O)[C@@H]3C=CCCC3)C(=O)O[C@@]12C view Cinnabaramide O NH OH O O
mycosporine glycine 26 0.43 0.37 0.59 0.0 Cl:0/2 MIBiG Source COC1=C(NCC(=O)O)C[C@@](O)(CO)CC1=O view mycosporine glycine O NH O OH OH OH O
diaphorin 27 0.43 0.37 0.58 0.0 Cl:0/2 MIBiG Source C=C1C[C@](OC)(C(O)C(=O)NC(O)[C@@H]2C[C@@H](O)C(C)(C)[C@@H](CC(O)CO)O2)O[C@H](C)[C@@H]1C view diaphorin O OH O NH OH HO OH OH O O
citrinin 46 0.33 0.38 0.37 0.0 Cl:0/2 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
cornexistin 47 0.33 0.41 0.36 0.0 Cl:0/2 MIBiG Source C/C=C1/CC2=C(C(=O)OC2=O)[C@@H](CCC)[C@H](O)C(=O)C[C@@H]1O view cornexistin O O O HO O OH
deoxynivalenol 48 0.32 0.37 0.36 0.0 Cl:0/2 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
bactobolin 0 0.58 0.45 0.57 1.0 Cl:2/2 MIBiG Source C[C@H](N)C(=O)N[C@@H]1[C@H]2C(=C(O)C[C@@H](O)[C@@H]2O)C(=O)O[C@]1(C)C(Cl)Cl view bactobolin NH2 O NH HO OH OH O O Cl Cl H
Argimycin PIX 1 0.54 0.49 0.71 0.0 Cl:0/2 MIBiG Source C/C=C/C=C/CCC1CCCCN1 view Argimycin PIX NH
salinosporamide A 2 0.53 0.4 0.6 0.67 Cl:1/2 MIBiG Source C[C@@]12OC(=O)[C@]1(C(O)[C@@H]1C=CCCC1)NC(=O)[C@@H]2CCCl view salinosporamide A O O OH NH O Cl
Argimycin PVI 3 0.52 0.46 0.7 0.0 Cl:0/2 MIBiG Source C/C=C/C=C1\C=C[C@@H]2NCCC[C@H]12 view Argimycin PVI NH H H
lincomycin 4 0.51 0.41 0.71 0.0 Cl:0/2 MIBiG Source CCC[C@@H]1C[C@@H](C(=O)N[C@@H](C(C)O)C2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1 view lincomycin O NH OH O S OH OH HO N
Argimycin PV 5 0.51 0.47 0.67 0.0 Cl:0/2 MIBiG Source C/C=C/C=C1\C=C[C@@H]2NCCC[C@]12O view Argimycin PV NH HO H
Homoanatoxin-a 6 0.5 0.41 0.7 0.0 Cl:0/2 MIBiG Source CCC(=O)C1=CCC[C@@H]2CC[C@H]1N2 view Homoanatoxin-a O NH H H
Argimycin PIV 7 0.5 0.46 0.65 0.0 Cl:0/2 MIBiG Source C/C=C/C=C1\C=C[C@@H]2NCC[C@@H](O)[C@]12O view Argimycin PIV NH OH HO H
tabtoxin 8 0.5 0.49 0.63 0.0 Cl:0/2 MIBiG Source C[C@@H](O)[C@H](NC(=O)[C@@H](N)CC[C@]1(O)CNC1=O)C(=O)O view tabtoxin OH NH O NH2 OH NH O O OH
thienamycin 9 0.49 0.41 0.68 0.0 Cl:0/2 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
delta-(L-alpha-aminoadipyl)-L-cysteine-D-valine 10 0.49 0.41 0.68 0.0 Cl:0/2 MIBiG Source CC(C)[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H]([NH3+])C(=O)[O-])C(=O)[O-] view delta-(L-alpha-aminoadipyl)-L-cysteine-D-valine NH O SH NH O NH3+ O O- O O-
Xenocoumacin II 11 0.49 0.49 0.62 0.0 Cl:0/2 MIBiG Source CC(C)CC(NC(=O)C(O)C(O)C1CCCN1)C1Cc2cccc(O)c2C(=O)O1 view Xenocoumacin II NH O OH OH NH OH O O
isopenicillin N 12 0.48 0.38 0.67 0.0 Cl:0/2 MIBiG Source CC1(C)S[C@@H]2[C@H](NC(=O)CCC[C@H](N)C(=O)O)C(=O)N2[C@H]1C(=O)O view isopenicillin N S NH O NH2 O OH O N O OH H
Anatoxin-a 13 0.48 0.41 0.66 0.0 Cl:0/2 MIBiG Source CC(=O)C1=CCC[C@@H]2CC[C@H]1N2 view Anatoxin-a O NH H H
Bicyclomycin 14 0.48 0.39 0.66 0.0 Cl:0/2 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
zwittermycin A 15 0.48 0.4 0.65 0.0 Cl:0/2 MIBiG Source NC(=O)NC[C@H](NC(=O)[C@H](O)[C@@H](O)[C@@H](N)[C@@H](O)C[C@H](O)[C@H](N)CO)C(N)=O view zwittermycin A NH2 O NH NH O OH OH NH2 OH OH NH2 OH NH2 O
cetoniacytone A 16 0.47 0.39 0.65 0.0 Cl:0/2 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
cyclizidine 17 0.47 0.38 0.65 0.0 Cl:0/2 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
eponemycin 18 0.47 0.39 0.64 0.0 Cl:0/2 MIBiG Source C=C(C)C[C@H](NC(=O)C(CO)NC(=O)CCCCC(C)C)C(=O)[C@@]1(CO)CO1 view eponemycin NH O OH NH O O OH O
cycloheximide 19 0.47 0.46 0.59 0.0 Cl:0/2 MIBiG Source C[C@H]1C[C@H](C)C(=O)[C@H]([C@H](O)CC2CC(=O)NC(=O)C2)C1 view cycloheximide O OH O NH O
belactosin C 20 0.46 0.41 0.62 0.0 Cl:0/2 MIBiG Source CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)NCCC[C@H](NC(=O)[C@H](C)N)C(=O)O view belactosin C O O O NH NH O H2N O OH
terrein 28 0.41 0.39 0.52 0.0 Cl:0/2 MIBiG Source C/C=C/C1=CC(=O)[C@@H](O)[C@@H]1O view terrein O OH OH
SCB1 29 0.4 0.47 0.44 0.0 Cl:0/2 MIBiG Source CC(C)CCCC[C@H](O)[C@H]1C(=O)OC[C@H]1CO view SCB1 OH O O HO
2-methylisoborneol 30 0.39 0.43 0.45 0.0 Cl:0/2 MIBiG Source CC1(O)CC2CCC1(C)C2(C)C view 2-methylisoborneol OH
FR900098 31 0.38 0.38 0.47 0.0 Cl:0/2 MIBiG Source CC(=O)N(O)CCCP(=O)(O)O view FR900098 O N OH P O OH OH
apotrichodiol 32 0.38 0.4 0.45 0.0 Cl:0/2 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
SCB2 33 0.38 0.44 0.44 0.0 Cl:0/2 MIBiG Source CCCCCCC[C@H](O)[C@H]1C(=O)OC[C@H]1CO view SCB2 OH O O HO
SCB3 34 0.38 0.45 0.43 0.0 Cl:0/2 MIBiG Source CCC(C)CCCC[C@H](O)[C@H]1C(=O)OC[C@H]1CO view SCB3 OH O O HO
istamycin 35 0.37 0.38 0.46 0.0 Cl:0/2 MIBiG Source CNC1C(OC)CC(N)C(OC2OC(CN)CCC2N)C1O view istamycin NH O NH2 O O NH2 NH2 OH
geosmin 36 0.36 0.4 0.43 0.0 Cl:0/2 MIBiG Source C[C@H]1CCC[C@@]2(C)CCCC[C@]12O view geosmin OH
spectinomycin 37 0.36 0.38 0.43 0.0 Cl:0/2 MIBiG Source CN[C@H]1[C@@H](O)[C@@H](NC)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@H]12 view spectinomycin NH HO NH OH O O O OH O H H H
isotrichotriol 38 0.36 0.42 0.41 0.0 Cl:0/2 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
A-factor 39 0.36 0.4 0.41 0.0 Cl:0/2 MIBiG Source CC(C)CCCCC(=O)C1C(=O)OC[C@H]1CO view A-factor O O O HO
brefeldin A 40 0.35 0.39 0.4 0.0 Cl:0/2 MIBiG Source C[C@H]1CCC/C=C\[C@@H]2C[C@H](O)C[C@H]2[C@H](O)/C=C\C(=O)O1 view brefeldin A HO HO O O H H
sambucinol 41 0.34 0.38 0.4 0.0 Cl:0/2 MIBiG Source CC1=CC23OC4C(O)C[C@@](C)(C4(CO)O2)C3(C)CC1 view sambucinol O HO HO O
Tu 3010 42 0.34 0.4 0.37 0.0 Cl:0/2 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 43 0.34 0.4 0.37 0.0 Cl:0/2 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
botcinic acid 44 0.33 0.38 0.38 0.0 Cl:0/2 MIBiG Source CCCC[C@H](O)/C=C/C(=O)O[C@H]1[C@H](C)O[C@](C)([C@@H](O)[C@@H](C)C(=O)O)[C@@H](O)[C@@H]1C view botcinic acid OH O O O OH O OH OH
E-837 45 0.33 0.37 0.38 0.0 Cl:0/2 MIBiG Source C/C=C(\C)C(O)C(C)/C=C/C=C(\C)CCC(O)CC1=C(C)C(=O)C(C)(O)O1 view E-837 OH OH O OH O
(+)-T-muurolol 49 0.32 0.37 0.36 0.0 Cl:0/2 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

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