SeMPI 2.0

Cluster scaffolds:

O 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
itaconic acid 0 0.64 0.58 0.6 1.0 Non detected. 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 0.62 0.44 0.67 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
methylenomycin 2 0.59 0.39 0.64 1.0 Non detected. MIBiG Source C=C1C(=O)C2(C)OC2(C)C1C(=O)O view methylenomycin O O O OH
ectoine 3 0.59 0.39 0.63 1.0 Non detected. MIBiG Source CC1=NCC[C@@H](C(=O)O)N1 view ectoine N O OH NH
d-cycloserine 4 0.58 0.34 0.65 1.0 Non detected. MIBiG Source N[C@@H]1CONC1=O view d-cycloserine H2N O NH O
citrulline 5 0.57 0.39 0.6 1.0 Non detected. MIBiG Source NC(=O)NCCC[C@H](N)C(=O)O view citrulline H2N O NH NH2 O OH
6-methylsalicyclic acid 6 0.56 0.25 0.68 1.0 Non detected. MIBiG Source Cc1cccc(O)c1C(=O)O view 6-methylsalicyclic acid OH O OH
clavulanic acid 7 0.56 0.33 0.63 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
tropodithietic acid 8 0.55 0.21 0.7 1.0 Non detected. MIBiG Source O=C(O)c1c(=O)cccc2ssc12 view tropodithietic acid O OH O S S
Orsellinic acid 9 0.55 0.24 0.66 1.0 Non detected. MIBiG Source Cc1cc(O)cc(O)c1C(=O)O view Orsellinic acid HO OH O OH
Phosphinothricintripeptide 10 0.55 0.31 0.62 1.0 Non detected. MIBiG Source CP(=O)([O-])CCC([NH3+])C(=O)[O-] view Phosphinothricintripeptide P O O- NH3+ O O-
Clavam-2-carboxylate 11 0.55 0.4 0.54 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
cremeomycin 12 0.53 0.24 0.63 1.0 Non detected. MIBiG Source COc1ccc(C(=O)O)c([O-])c1[N+]#N view cremeomycin O O OH O- N+ N
polyoxin 13 0.52 0.24 0.62 1.0 Non detected. 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 14 0.52 0.27 0.58 1.0 Non detected. 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
biotin 15 0.52 0.33 0.55 1.0 Non detected. 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
2-Hydroxymethylclavam 23 0.48 0.21 0.55 1.0 Non detected. MIBiG Source O=C1C[C@@H]2O[C@@H](CO)CN12 view 2-Hydroxymethylclavam O O OH N H
3-methylarginine 16 0.51 0.23 0.59 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-
fusaric acid 17 0.51 0.25 0.58 1.0 Non detected. MIBiG Source CCCCc1ccc(C(=O)O)nc1 view fusaric acid O OH N
mycophenolic acid 18 0.5 0.26 0.56 1.0 Non detected. 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
Alanylclavam 19 0.5 0.33 0.5 1.0 Non detected. 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
valclavam 20 0.49 0.23 0.56 1.0 Non detected. 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
coronafacic acid 21 0.49 0.31 0.49 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
shinorine 22 0.48 0.21 0.56 1.0 Non detected. 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
gibberellin A7 24 0.48 0.2 0.55 1.0 Non detected. 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 25 0.48 0.2 0.55 1.0 Non detected. 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
vibrioferrin 26 0.48 0.23 0.54 1.0 Non detected. 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
lorneic acid A 27 0.48 0.25 0.53 1.0 Non detected. MIBiG Source CCCC/C=C/c1cc(C)ccc1/C=C/CC(=O)O view lorneic acid A O OH
Fosfomycin 28 0.48 0.28 0.51 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+
Caryoynencin 29 0.47 0.22 0.52 1.0 Non detected. MIBiG Source C#CC#CC#CC#C/C=C/C=C/C(O)CCCCC(=O)O view Caryoynencin OH O OH
pentalenolactone 30 0.47 0.25 0.51 1.0 Non detected. 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
rhizocticin 31 0.47 0.23 0.51 1.0 Non detected. 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
pyochelin 32 0.47 0.23 0.51 1.0 Non detected. 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
mycosporine glycine 33 0.47 0.29 0.48 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
monodictyphenone 48 0.44 0.22 0.46 1.0 Non detected. MIBiG Source Cc1cc(O)c(C(=O)c2c(O)cccc2O)c(C(=O)O)c1 view monodictyphenone OH O OH OH O OH
eicosapentaenoic acid 34 0.46 0.21 0.51 1.0 Non detected. 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
cystargolide B 35 0.46 0.23 0.5 1.0 Non detected. 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
Wortmanamide 36 0.46 0.22 0.5 1.0 Non detected. MIBiG Source C[C@@H](O)C/C=C/CCCCCCCC/C=C/C(=O)NCCCCC(=O)O view Wortmanamide OH O NH O OH
isopenicillin N 37 0.46 0.22 0.5 1.0 Non detected. 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 38 0.46 0.22 0.5 1.0 Non detected. 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
cystargolide A 39 0.46 0.22 0.5 1.0 Non detected. 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 40 0.46 0.22 0.5 1.0 Non detected. 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
thienamycin 41 0.46 0.28 0.47 1.0 Non detected. 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
Argimycin PII 42 0.45 0.21 0.5 1.0 Non detected. 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
argimycin PI 43 0.45 0.21 0.5 1.0 Non detected. 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
cis-7-tetradecenoyl-D-asparagine 44 0.45 0.21 0.5 1.0 Non detected. 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
N-myristoyl-D-asparagine 45 0.45 0.21 0.5 1.0 Non detected. MIBiG Source CCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)O view N-myristoyl-D-asparagine O NH NH2 O O OH
gibberellin A9 46 0.45 0.21 0.5 1.0 Non detected. 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
belactosin A 47 0.45 0.21 0.49 1.0 Non detected. MIBiG Source CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)N[C@H]1C[C@H]1C[C@H](NC(=O)[C@H](C)N)C(=O)O view belactosin A O O O NH NH O NH2 O OH
FR900098 49 0.38 0.24 0.34 1.0 Non detected. MIBiG Source CC(=O)N(O)CCCP(=O)(O)O view FR900098 O N OH P O OH OH

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