SeMPI 2.0

Cluster scaffolds:

O NH HO O OH

1

OH HO O NH NH2 O NH HO O NH NH2 O OH

2

Putative metabolites:


Name Rank Metabolite Score Similarity MCS Score Post-Mod Score Post-Mod Info Source Link Smiles Molview Full Name Figure
vanchrobactin 0 0.73 0.64 0.73 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
cahuitamycin B 1 0.72 0.6 0.73 1.0 Non detected. MIBiG Source O=CN(O)CCC[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)c1ccccc1O)C(=O)N1NCCC[C@@H]1C(=O)NCCC(=O)O view cahuitamycin B O N OH NH O OH NH O OH NH O OH O N NH O NH O OH
heterobactin A 2 0.71 0.57 0.75 1.0 Non detected. MIBiG Source N/C(=N\C(=O)c1cccc(O)c1O)NCCC[C@@H](NC(=O)c1cccc(O)c1O)C(=O)NCC(=O)N[C@H]1CCCN(O)C1=O view heterobactin A NH2 N O OH HO NH NH O OH OH O NH O NH N OH O
Ambactin 3 0.7 0.5 0.77 1.0 Non detected. MIBiG Source CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccccc2)NC1=O view Ambactin NH O NH O NH2 O NH O OH NH O NH2 NH O NH O
heterobactin S2 4 0.7 0.58 0.72 1.0 Non detected. MIBiG Source N/C(=N\C(=O)c1cccc(O)c1O)NCCC[C@@H](NC(=O)c1ccc(S(=O)(=O)O)c(O)c1O)C(=O)NCC(=O)N[C@H]1CCCN(O)C1=O view heterobactin S2 NH2 N O OH HO NH NH O S O O OH OH OH O NH O NH N OH O
Cyclotine 5 0.69 0.55 0.71 1.0 Non detected. MIBiG Source CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)C[C@H](c2ccccc2)NC(=O)[C@H](CO)NC1=O view Cyclotine NH O N O OH NH O NH O OH NH O H
cahuitamycin C 6 0.68 0.53 0.72 1.0 Non detected. MIBiG Source Cc1cccc(O)c1C1=N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H](CCCN(O)C=O)C(=O)N2NCCC[C@@H]2C(=O)NCCC(=O)O)CO1 view cahuitamycin C OH N O NH OH O NH N OH O O N NH O NH O OH O
cahuitamycin A 7 0.68 0.53 0.72 1.0 Non detected. MIBiG Source O=CN(O)CCC[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1COC(c2ccccc2O)=N1)C(=O)N1NCCC[C@@H]1C(=O)NCCC(=O)O view cahuitamycin A O N OH NH O HO NH O O OH N O N NH O NH O OH
ustiloxin B 8 0.67 0.51 0.71 1.0 Non detected. MIBiG Source CC[C@@]1(C)Oc2cc(c([S@](=O)C[C@@H](O)C[C@H](N)C(=O)O)cc2O)[C@@H](O)[C@H](NC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]1C(=O)NCC(=O)O view ustiloxin B O S O OH NH2 O OH OH OH NH O NH O NH O NH O HO
Cyclochlorotine B 9 0.67 0.53 0.7 1.0 Non detected. MIBiG Source CC[C@@H]1NC(=O)[C@@H]2[C@H](Cl)CCN2C(=O)[C@H](CO)NC(=O)C[C@H](c2ccccc2)NC(=O)[C@H](CO)NC1=O view Cyclochlorotine B NH O Cl N O OH NH O NH O OH NH O H
phomopsin B 10 0.66 0.46 0.72 1.0 Non detected. MIBiG Source C=C(C)[C@@H]1NC(=O)[C@@H](NC)[C@@H](O)c2ccc(O)c(c2)O[C@](C)(CC)[C@@H](C(=O)N2CC=C[C@H]2C(=O)N/C(C(=O)N/C(=C/C(=O)O)C(=O)O)=C(\C)CC)NC1=O view phomopsin B NH O NH OH OH O O N O NH O NH O HO O OH NH O
Fimsbactin A 11 0.66 0.47 0.71 1.0 Non detected. MIBiG Source CC(=O)N(O)CCCCNC(=O)[C@H](COC(=O)c1cccc(O)c1O)NC(=O)[C@@H]1COC(c2cccc(O)c2O)=N1 view Fimsbactin A O N OH NH O O O OH HO NH O O OH HO N
Deoxy-Cyclochlorotine 12 0.66 0.5 0.7 1.0 Non detected. MIBiG Source CC[C@@H]1NC(=O)[C@@H]2[C@H](Cl)[C@H](Cl)CN2C(=O)[C@H](C)NC(=O)C[C@H](c2ccccc2)NC(=O)[C@H](CO)NC1=O view Deoxy-Cyclochlorotine NH O Cl Cl N O NH O NH O OH NH O H
cyclochlorotine 13 0.66 0.52 0.69 1.0 Non detected. MIBiG Source CC[C@@H]1NC(=O)[C@@H]2[C@H](Cl)[C@H](Cl)CN2C(=O)[C@H](CO)NC(=O)C[C@H](c2ccccc2)NC(=O)[C@H](CO)NC1=O view cyclochlorotine NH O Cl Cl N O OH NH O NH O OH NH O H
malleobactin B 14 0.66 0.56 0.66 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 15 0.66 0.54 0.66 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
serinocyclin A 16 0.65 0.45 0.71 1.0 Non detected. MIBiG Source NCC[C@H](O)C[C@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C2(CC2)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC(=O)CCNC1=O view serinocyclin A NH2 OH NH O OH NH O OH N O NH O OH NH O OH NH O NH O H
Hydroxy-cyclochlorotine 17 0.65 0.49 0.68 1.0 Non detected. MIBiG Source CC(C)[C@@H]1NC(=O)[C@@H]2[C@H](Cl)[C@H](Cl)CN2C(=O)[C@H](CO)NC(=O)C[C@H](c2ccccc2)NC(=O)[C@H](CO)NC1=O view Hydroxy-cyclochlorotine NH O Cl Cl N O OH NH O NH O OH NH O H
Malleobactin A 18 0.65 0.54 0.65 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
phomopsin A 19 0.64 0.44 0.71 1.0 Non detected. MIBiG Source C=C(C)[C@@H]1NC(=O)[C@@H](NC)[C@@H](O)c2cc(Cl)c(O)c(c2)O[C@](C)(CC)[C@@H](C(=O)N2CC=C[C@H]2C(=O)N/C(C(=O)N/C(=C/C(=O)O)C(=O)O)=C(\C)CC)NC1=O view phomopsin A NH O NH OH Cl OH O O N O NH O NH O HO O OH NH O
phomopsin E 20 0.64 0.43 0.71 1.0 Non detected. MIBiG Source C=C(C)[C@@H]1NC(=O)[C@@H](N(C)C)[C@@H](O)c2cc(Cl)c(O)c(c2)O[C@](C)(CC)[C@@H](C(=O)N2CC=C[C@H]2C(=O)N/C(C(=O)N/C(=C/C(=O)O)C(=O)O)=C(\C)CC)NC1=O view phomopsin E NH O N OH Cl OH O O N O NH O NH O HO O OH NH O
eponemycin 21 0.64 0.44 0.7 1.0 Non detected. 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
streptide 22 0.64 0.5 0.66 1.0 Non detected. MIBiG Source CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1Cc2c[nH]c3c(cccc23)[C@H](CCCN)[C@H](NC(=O)[C@H](C)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N1)C(C)C)C(=O)O view streptide S NH O NH O NH2 NH O NH H2N NH O H2N O NH O NH O OH O NH O NH O OH
cupriachelin 23 0.64 0.48 0.66 1.0 Non detected. MIBiG Source CCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCN(O)C(=O)C[C@H](C)O)C(=O)O)[C@H](O)C(=O)O)[C@H](O)C(=O)O view cupriachelin O NH O NH H2N O NH O NH O NH N OH O OH O OH HO O OH OH O HO
myxochelin B 24 0.64 0.5 0.65 1.0 Non detected. MIBiG Source NC[C@H](CCCCNC(=O)c1cccc(O)c1O)NC(=O)c1cccc(O)c1O view myxochelin B H2N NH O OH OH NH O OH OH
Serobactin A 25 0.63 0.44 0.68 1.0 Non detected. MIBiG Source CCCCCCCCCC(=O)NC(C(=O)NC(CO)C(=O)NC(C(=O)NC(C(=O)NC(CO)C(=O)NC1CCCN(O)C1=O)C(C)O)C(O)C(=O)O)C(O)C(=O)O view Serobactin A O NH O NH HO O NH O NH O NH OH O NH N OH O OH OH O OH OH O HO
myxochelin A 26 0.63 0.5 0.63 1.0 Non detected. MIBiG Source O=C(NCCCC[C@@H](CO)NC(=O)c1cccc(O)c1O)c1cccc(O)c1O view myxochelin A O NH HO NH O OH HO HO OH
nostocyclopeptide 27 0.62 0.44 0.66 1.0 Non detected. MIBiG Source CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)/N=C\[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@H](C)CN2C(=O)[C@H](CO)NC1=O view nostocyclopeptide NH O NH2 O NH O NH O HO N NH O N O OH NH O H
amychelin 28 0.62 0.5 0.62 1.0 Non detected. MIBiG Source CC(O)[C@@H](NC(=O)C[C@@H](O)C[C@@H](O)[C@@H](CO)NC(=O)c1ccccc1O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H]1Cc2cc(O)c(O)cc2[N+](C)(C)C1 view amychelin HO NH O OH OH OH NH O HO O NH OH O NH HO O NH OH OH N+
anabaenopeptin 29 0.61 0.46 0.63 1.0 Non detected. MIBiG Source CC(C)[C@@H]1NC(=O)[C@H](NC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCc2ccc(O)cc2)N(C)C1=O view anabaenopeptin NH O NH O NH N NH2 NH2 O OH NH O NH O N O HO N O
anabaenopeptin NZ 857 30 0.61 0.45 0.63 1.0 Non detected. MIBiG Source CC[C@@H](C)[C@@H]1NC(=O)C(NC(=O)N[C@@H](Cc2ccccc2)C(=O)O)CCCCNC(=O)[C@H](CCc2ccc(O)cc2)NC(=O)CN(C)C(=O)C(CCc2ccc(O)cc2)NC1=O view anabaenopeptin NZ 857 NH O NH O NH O OH NH O OH NH O N O HO NH O
nostamide A 31 0.6 0.44 0.63 1.0 Non detected. MIBiG Source CC[C@@H](C)[C@@H]1NC(=O)[C@H](NC(=O)N[C@@H](Cc2ccccc2)C(=O)O)CCCCNC(=O)[C@H](CCc2ccc(O)cc2)NC(=O)CN(C)C(=O)[C@H](CCc2ccccc2)NC1=O view nostamide A NH O NH O NH O OH NH O OH NH O N O NH O
delta-(L-alpha-aminoadipyl)-L-cysteine-D-valine 32 0.6 0.44 0.61 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-
Arylomycin 33 0.6 0.44 0.61 1.0 Non detected. MIBiG Source CCCCCCCCCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2O view Arylomycin O N OH O NH O NH O N O NH O NH O HO OH OH
viomycin 34 0.6 0.47 0.59 1.0 Non detected. MIBiG Source NCCC[C@@H](N)CC(=O)N[C@@H]1CNC(=O)[C@@H](C2C[C@H](O)N=C(N)N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC1=O.O=S(=O)(O)O view viomycin H2N NH2 O NH NH O OH N H2N NH NH O NH NH2 O NH O OH NH O HO NH O O S O OH OH
Myxoprincomide-c506 35 0.6 0.5 0.58 1.0 Non detected. MIBiG Source CNC(CO)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(CO)C(=O)NC(C(=O)C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCN)CC(=O)NC(C)C(=O)O)C(C)C)C(C)(C)O view Myxoprincomide-c506 NH OH O NH O NH O NH HO O NH O O NH OH O NH OH O NH NH2 O NH O OH HO
phaseolotoxin 36 0.59 0.49 0.57 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
coelichelin 37 0.59 0.48 0.57 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
aerobactin 38 0.59 0.49 0.56 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
napsamycin C 39 0.58 0.45 0.58 1.0 Non detected. MIBiG Source CSCCC(NC(=O)NC(Cc1cccc(O)c1)C(=O)O)C(=O)NC(C(=O)N/C=C1/CC(O)C(N2CCC(=O)NC2=O)O1)C(C)N(C)C(=O)C1Cc2cc(O)ccc2CN1 view napsamycin C S NH O NH OH O OH O NH O NH OH N O NH O O N O HO NH
Xenocoumacin II 40 0.57 0.44 0.55 1.0 Non detected. 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
microcystin 41 0.56 0.44 0.53 1.0 Non detected. MIBiG Source C=C1C(=O)N[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C view microcystin O NH O NH O NH O OH O NH N NH2 H2N O NH O O NH O HO O N
microcystin 42 0.56 0.44 0.53 1.0 Non detected. MIBiG Source C=C1C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C view microcystin O NH O NH O NH O OH O NH N NH2 H2N O NH O O NH O HO O N
pacidamycin 3 43 0.55 0.43 0.53 1.0 Non detected. MIBiG Source C[C@H](N)C(=O)N[C@@H](Cc1cccc(O)c1)C(=O)N(C)[C@@H](C)[C@H](NC(=O)[C@H](C)NC(=O)N[C@@H](Cc1cccc(O)c1)C(=O)O)C(=O)N/C=C1/C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1 view pacidamycin 3 H2N O NH HO O N NH O NH O NH HO O HO O NH OH N O NH O O
vibriobactin 44 0.55 0.45 0.51 1.0 Non detected. MIBiG Source CC1O/C(=C2/C=CC=C(O)C2=O)NC1C(=O)NCCCN(CCCNC(=O)c1cccc(O)c1O)C(=O)[C@H]1N/C(=C2\C=CC=C(O)C2=O)O[C@@H]1C view vibriobactin O OH O NH O NH N NH O OH OH O NH HO O O
nodularin 45 0.55 0.47 0.49 1.0 Non detected. MIBiG Source C/C=C1/C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C view nodularin O NH O OH O NH N NH2 H2N O NH O O NH O HO O N
Antimycin 46 0.54 0.44 0.5 1.0 Non detected. MIBiG Source CCCCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C view Antimycin O O NH O NH O OH O O O O
vulnibactin 47 0.54 0.44 0.5 1.0 Non detected. MIBiG Source CC1O/C(=C2/C=CC=CC2=O)NC1C(=O)NCCCN(CCCNC(=O)c1cccc(O)c1O)C(=O)[C@H]1N/C(=C2\C=CC=CC2=O)O[C@@H]1C view vulnibactin O O NH O NH N NH O OH OH O NH O O
mureidomycin B 48 0.53 0.47 0.45 1.0 Non detected. MIBiG Source CSCCC(NC(=O)NC(Cc1cccc(O)c1)C(=O)O)C(=O)NC(C(=O)N/C=C1\CC(O)C(N2CCC(=O)NC2=O)O1)C(C)N(C)C(=O)C(N)Cc1cccc(O)c1 view mureidomycin B S NH O NH OH O OH O NH O NH OH N O NH O O N O NH2 OH
pacidamycin 5 49 0.52 0.43 0.46 1.0 Non detected. MIBiG Source C[C@H](NC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N[C@H](C(=O)N/C=C1/C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1)[C@H](C)N(C)C(=O)[C@@H](N)Cc1cccc(O)c1 view pacidamycin 5 NH O NH O OH O NH O NH HO N O NH O O N O NH2 OH

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