SeMPI 2.0

Cluster scaffolds:

O NH NH2 O HO

1

Putative metabolites:


Name Rank Metabolite Score Similarity MCS Score Post-Mod Score Post-Mod Info Source Link Smiles Molview Full Name Figure
citrulline 0 0.72 0.55 0.77 1.0 Non detected. MIBiG Source NC(=O)NCCC[C@H](N)C(=O)O view citrulline H2N O NH NH2 O OH
mycosporine glycine 35 0.51 0.37 0.5 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
ectoine 1 0.64 0.41 0.73 1.0 Non detected. MIBiG Source CC1=NCC[C@@H](C(=O)O)N1 view ectoine N O OH NH
Alanylclavam 2 0.64 0.44 0.7 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
clavulanic acid 3 0.63 0.36 0.74 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
belactosin C 4 0.63 0.41 0.71 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
cephalosporin C 38 0.5 0.31 0.52 1.0 Non detected. MIBiG Source CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCC[C@@H](N)C(=O)O)[C@H]2SC1 view cephalosporin C O O O OH N O NH O NH2 O OH S H
fusaric acid 5 0.62 0.29 0.77 1.0 Non detected. MIBiG Source CCCCc1ccc(C(=O)O)nc1 view fusaric acid O OH N
thienamycin 6 0.62 0.38 0.71 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
belactosin A 7 0.62 0.38 0.7 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
2-amino-4-methoxy-trans-3-butenoic acid 8 0.61 0.44 0.64 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
tabtoxin 9 0.61 0.46 0.62 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
cephalosporin, cefEFG genes 36 0.51 0.36 0.5 1.0 Non detected. 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
3-methylarginine 10 0.6 0.28 0.74 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-
valclavam 11 0.6 0.4 0.65 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
rhizocticin 12 0.59 0.4 0.63 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
Phosphinothricintripeptide 13 0.58 0.38 0.62 1.0 Non detected. MIBiG Source CP(=O)([O-])CCC([NH3+])C(=O)[O-] view Phosphinothricintripeptide P O O- NH3+ O O-
coronatine 14 0.57 0.31 0.65 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 15 0.57 0.33 0.64 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
biotin 16 0.56 0.38 0.58 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
coelichelin 17 0.55 0.29 0.64 1.0 Non detected. MIBiG Source C[C@@H](O)[C@@H](NC(=O)[C@H](N)CCCN(O)C=O)C(=O)N(O)CCC[C@H](NC(=O)[C@H](N)CCCN(O)C=O)C(=O)O view coelichelin HO NH O NH2 N OH O O N OH NH O NH2 N OH O O HO
vanchrobactin 18 0.55 0.31 0.62 1.0 Non detected. MIBiG Source NC(N)=NCCC[C@@H](NC(=O)c1cccc(O)c1O)C(=O)N[C@@H](CO)C(=O)O view vanchrobactin H2N NH2 N NH O OH OH O NH OH O OH
cis-7-tetradecenoyl-D-asparagine 19 0.55 0.35 0.59 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 20 0.55 0.35 0.59 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
isopenicillin N 21 0.55 0.35 0.58 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
blasticidin 22 0.54 0.29 0.61 1.0 Non detected. MIBiG Source CN(CC[C@H](N)CC(=O)N[C@@H]1C=C[C@@H](n2ccc(N)nc2=O)O[C@H]1C(=O)O)C(=N)N view blasticidin N NH2 O NH N NH2 N O O O OH NH H2N
phaseolotoxin 23 0.54 0.33 0.59 1.0 Non detected. MIBiG Source C[C@@H](NC(=O)[C@H](N)CCCNP(N)(=O)NS(=O)(=O)O)C(=O)N[C@H](CCCCN=C(N)N)C(=O)O view phaseolotoxin NH O NH2 NH P NH2 O NH S O O OH O NH N NH2 H2N O OH
methylenomycin 24 0.54 0.38 0.55 1.0 Non detected. MIBiG Source C=C1C(=O)C2(C)OC2(C)C1C(=O)O view methylenomycin O O O OH
shinorine 47 0.47 0.31 0.45 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
itaconic acid 25 0.54 0.39 0.53 1.0 Non detected. MIBiG Source C=C(CC(=O)O)C(=O)O view itaconic acid O HO O HO
Clavam-2-carboxylate 26 0.54 0.44 0.5 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
delta-(L-alpha-aminoadipyl)-L-cysteine-D-valine 27 0.53 0.3 0.59 1.0 Non detected. 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-
2-hydroxyethylclavam 28 0.53 0.29 0.59 1.0 Non detected. MIBiG Source O=C1C[C@@H]2O[C@@H](CCO)CN12 view 2-hydroxyethylclavam O O HO N H
cystargolide B 29 0.53 0.32 0.57 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
vibrioferrin 30 0.52 0.28 0.58 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
aerobactin 31 0.52 0.27 0.58 1.0 Non detected. MIBiG Source CC(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC(=O)N[C@@H](CCCCN(O)C(C)=O)C(=O)O)C(=O)O)C(=O)O view aerobactin O N OH NH O OH O NH N OH O O OH O OH O OH
malleobactin B 32 0.51 0.28 0.56 1.0 Non detected. MIBiG Source NCCCCNC(=O)[C@H](CCCN(O)C=O)NC(=O)[C@H](CO)NC(=O)[C@H](NC(=O)[C@H](CCCNO)NC=O)[C@@H](O)C(=O)O view malleobactin B H2N NH O N OH O NH O OH NH O NH O NH HO NH O HO O OH
malleobactin C 33 0.51 0.28 0.56 1.0 Non detected. MIBiG Source NCCCCNC(=O)[C@H](CCCN(O)C=O)NC(=O)[C@H](CO)NC(=O)[C@H](NC(=O)[C@H](CCCN=O)NC=O)[C@@H](O)C(=O)O view malleobactin C H2N NH O N OH O NH O OH NH O NH O N O NH O HO O OH
Malleobactin A 34 0.51 0.27 0.56 1.0 Non detected. MIBiG Source NCCCCNC(=O)[C@H](CCCN(O)C=O)NC(=O)[C@H](CO)NC(=O)[C@H](NC(=O)[C@H](CCC[N+](=O)[O-])NC=O)[C@@H](O)C(=O)O view Malleobactin A H2N NH O N OH O NH O OH NH O NH O N+ O O- NH O HO O OH
FR900098 37 0.51 0.36 0.5 1.0 Non detected. MIBiG Source CC(=O)N(O)CCCP(=O)(O)O view FR900098 O N OH P O OH OH
2-Hydroxymethylclavam 39 0.5 0.3 0.52 1.0 Non detected. MIBiG Source O=C1C[C@@H]2O[C@@H](CO)CN12 view 2-Hydroxymethylclavam O O OH N H
argimycin PI 40 0.5 0.3 0.52 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
Argimycin PII 41 0.5 0.3 0.52 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
coronafacic acid 42 0.5 0.36 0.48 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
indigoidine 43 0.49 0.28 0.52 1.0 Non detected. MIBiG Source NC1=C/C(=C2/C=C(N)C(=O)NC2=O)C(=O)NC1=O view indigoidine NH2 NH2 O NH O O NH O
cephamycin C 44 0.49 0.29 0.51 1.0 Non detected. MIBiG Source CO[C@@]1(NC(=O)CCCC(N)C(=O)O)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]21 view cephamycin C O NH O NH2 O OH O N O OH O NH2 O S H
d-cycloserine 45 0.49 0.34 0.48 1.0 Non detected. MIBiG Source N[C@@H]1CONC1=O view d-cycloserine H2N O NH O
Wortmanamide 46 0.48 0.27 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
4-deoxygadusol 48 0.44 0.28 0.43 1.0 Non detected. MIBiG Source COC1=C(O)C[C@@](O)(CO)CC1=O view 4-deoxygadusol O OH HO HO O
Fosfomycin 49 0.42 0.3 0.36 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+

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