SeMPI 2.0

Cluster scaffolds:

O OH

1

Putative metabolites:


Name Rank Metabolite Score Similarity MCS Score Post-Mod Score Post-Mod Info Source Link Smiles Molview Full Name Figure
lysergic acid 24 0.34 0.19 0.54 0.0 Cl:0/2 MIBiG Source CN1C[C@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21 view lysergic acid N O HO NH H
pyochelin 25 0.34 0.19 0.54 0.0 Cl:0/2 MIBiG Source CN1C([C@H]2CS/C(=C3\C=CC=CC3=O)N2)SC[C@H]1C(=O)O view pyochelin N S O NH S O HO
argimycin PI 35 0.33 0.18 0.53 0.0 Cl:0/2 MIBiG Source CC(=O)N[C@@H](CS/C(C)=C/C=C1\C=Cc2ncccc21)C(=O)O view argimycin PI O NH S N O HO
biotin 17 0.38 0.24 0.57 0.0 Cl:0/2 MIBiG Source O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 view biotin O OH S NH O NH H H
mycophenolic acid 18 0.37 0.18 0.6 0.0 Cl:0/2 MIBiG Source COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2 view mycophenolic acid O OH O OH O O
monodictyphenone 19 0.37 0.18 0.6 0.0 Cl:0/2 MIBiG Source Cc1cc(O)c(C(=O)c2c(O)cccc2O)c(C(=O)O)c1 view monodictyphenone OH O OH OH O OH
tropodithietic acid 10 0.41 0.19 0.67 0.0 Cl:0/2 MIBiG Source O=C(O)c1c(=O)cccc2ssc12 view tropodithietic acid O OH O S S
itaconic acid 0 0.58 0.53 0.76 0.0 Cl:0/2 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 1 0.5 0.43 0.68 0.0 Cl:0/2 MIBiG Source CO/C=C/[C@H](N)C(=O)O view 2-amino-4-methoxy-trans-3-butenoic acid O NH2 O OH
ectoine 2 0.46 0.38 0.64 0.0 Cl:0/2 MIBiG Source CC1=NCC[C@@H](C(=O)O)N1 view ectoine N O OH NH
6-methylsalicyclic acid 3 0.45 0.27 0.7 0.0 Cl:0/2 MIBiG Source Cc1cccc(O)c1C(=O)O view 6-methylsalicyclic acid OH O OH
Orsellinic acid 4 0.44 0.26 0.69 0.0 Cl:0/2 MIBiG Source Cc1cc(O)cc(O)c1C(=O)O view Orsellinic acid HO OH O OH
Clavam-2-carboxylate 5 0.44 0.35 0.62 0.0 Cl:0/2 MIBiG Source O=C(O)[C@H]1CN2C(=O)C[C@@H]2O1 view Clavam-2-carboxylate O OH N O O H
d-cycloserine 20 0.37 0.26 0.55 0.0 Cl:0/2 MIBiG Source N[C@@H]1CONC1=O view d-cycloserine H2N O NH O
citrulline 6 0.44 0.34 0.62 0.0 Cl:0/2 MIBiG Source NC(=O)NCCC[C@H](N)C(=O)O view citrulline H2N O NH NH2 O OH
methylenomycin 7 0.44 0.38 0.59 0.0 Cl:0/2 MIBiG Source C=C1C(=O)C2(C)OC2(C)C1C(=O)O view methylenomycin O O O OH
fusaric acid 8 0.43 0.26 0.67 0.0 Cl:0/2 MIBiG Source CCCCc1ccc(C(=O)O)nc1 view fusaric acid O OH N
coronafacic acid 9 0.42 0.26 0.65 0.0 Cl:0/2 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
polyoxin 21 0.36 0.17 0.6 0.0 Cl:0/2 MIBiG Source NC(C=O)[C@H]1O[C@@H](n2cc(C(=O)O)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O view polyoxin NH2 O O N O OH O NH O OH HO
tabtoxin 22 0.36 0.23 0.54 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
cremeomycin 11 0.41 0.22 0.66 0.0 Cl:0/2 MIBiG Source COc1ccc(C(=O)O)c([O-])c1[N+]#N view cremeomycin O O OH O- N+ N
Phosphinothricintripeptide 12 0.4 0.24 0.63 0.0 Cl:0/2 MIBiG Source CP(=O)([O-])CCC([NH3+])C(=O)[O-] view Phosphinothricintripeptide P O O- NH3+ O O-
thienamycin 13 0.4 0.24 0.62 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
Alanylclavam 14 0.4 0.29 0.58 0.0 Cl:0/2 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
clavulanic acid 15 0.4 0.29 0.58 0.0 Cl:0/2 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
3-methylarginine 16 0.38 0.2 0.6 0.0 Cl:0/2 MIBiG Source CC(CC[NH+]=C(N)N)C([NH3+])C(=O)[O-] view 3-methylarginine NH+ H2N NH2 NH3+ O O-
lorneic acid A 23 0.35 0.21 0.55 0.0 Cl:0/2 MIBiG Source CCCC/C=C/c1cc(C)ccc1/C=C/CC(=O)O view lorneic acid A O OH
Caryoynencin 26 0.34 0.19 0.54 0.0 Cl:0/2 MIBiG Source C#CC#CC#CC#C/C=C/C=C/C(O)CCCCC(=O)O view Caryoynencin OH O OH
eicosapentaenoic acid 27 0.34 0.18 0.54 0.0 Cl:0/2 MIBiG Source CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O view eicosapentaenoic acid O OH
shinorine 28 0.34 0.2 0.53 0.0 Cl:0/2 MIBiG Source COC1=C(NCC(=O)O)C[C@@](O)(CO)C/C1=N\[C@@H](CO)C(=O)O view shinorine O NH O HO OH OH N OH O OH
rhizocticin 29 0.34 0.2 0.53 0.0 Cl:0/2 MIBiG Source NC(N)=NCCCC(N)C(=O)NC(/C=C/CP(=O)(O)O)C(=O)O view rhizocticin H2N NH2 N NH2 O NH P O OH HO O HO
valclavam 30 0.34 0.19 0.53 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
gibberellin A9 31 0.34 0.2 0.52 0.0 Cl:0/2 MIBiG Source C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CCCC(C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O view gibberellin A9 O O O OH H H H
mycosporine glycine 32 0.34 0.25 0.49 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
isopenicillin N 33 0.33 0.18 0.53 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
coronatine 34 0.33 0.18 0.53 0.0 Cl:0/2 MIBiG Source CC[C@H]1C[C@@]1(NC(=O)C1=C[C@H](CC)C[C@@H]2C(=O)CC[C@H]12)C(=O)O view coronatine NH O O O OH H H
Argimycin PII 36 0.33 0.18 0.53 0.0 Cl:0/2 MIBiG Source CC(=O)N[C@@H](CS/C(C)=C/C=C1/C=Cc2ncccc21)C(=O)O view Argimycin PII O NH S N O OH
N-myristoyl-D-asparagine 37 0.33 0.17 0.53 0.0 Cl:0/2 MIBiG Source CCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)O view N-myristoyl-D-asparagine O NH NH2 O O OH
cis-7-tetradecenoyl-D-asparagine 38 0.33 0.17 0.53 0.0 Cl:0/2 MIBiG Source CCCCCCC=CCCCCCC(=O)N[C@H](CC(N)=O)C(=O)O view cis-7-tetradecenoyl-D-asparagine O NH NH2 O O OH
cephalosporin, cefEFG genes 39 0.33 0.19 0.52 0.0 Cl:0/2 MIBiG Source C=C1CS[C@H]([C@H](NC(=O)CCCC[C@@H](N)C(=O)O)C(=O)O)N=C1C(=O)O view cephalosporin, cefEFG genes S NH O NH2 O HO O HO N O OH
gibberellin A7 40 0.33 0.19 0.52 0.0 Cl:0/2 MIBiG Source C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O view gibberellin A7 OH O O O HO H H H
gibberellin A4 41 0.33 0.19 0.52 0.0 Cl:0/2 MIBiG Source C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O view gibberellin A4 OH O O O HO H H H
cystargolide B 42 0.33 0.19 0.52 0.0 Cl:0/2 MIBiG Source CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1OC(=O)[C@H]1C(C)C)C(C)C)C(=O)O view cystargolide B NH O NH O O O O OH
gibberellin A1 43 0.33 0.19 0.52 0.0 Cl:0/2 MIBiG Source C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O view gibberellin A1 HO OH O O O HO H H
gibberellin A3 44 0.33 0.19 0.52 0.0 Cl:0/2 MIBiG Source C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O view gibberellin A3 HO OH O O O HO H H
cystargolide A 45 0.33 0.18 0.52 0.0 Cl:0/2 MIBiG Source CC[C@@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1OC(=O)[C@H]1C(C)C)C(C)C)C(=O)O view cystargolide A NH O NH O O O O OH
belactosin C 46 0.33 0.18 0.52 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
Fosfomycin 47 0.32 0.19 0.5 0.0 Cl:0/2 MIBiG Source C[C@@H]1O[C@@H]1P(=O)([O-])[O-].[Na+].[Na+] view Fosfomycin O P O O- O- Na+ Na+
pentalenolactone 48 0.28 0.21 0.4 0.0 Cl:0/2 MIBiG Source CC1=C[C@@]23[C@H](C=C(C(=O)O)[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C view pentalenolactone O OH O O O H H
FR900098 49 0.22 0.18 0.31 0.0 Cl:0/2 MIBiG Source CC(=O)N(O)CCCP(=O)(O)O view FR900098 O N OH P O OH OH

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