Showing metabocard for Fimsbactin A (MMDBc0007749)

Record Information
Version2.0
StatusDetected and Quantified
Creation Date2021-05-15 00:49:41 UTC
Update Date2025-10-07 16:05:22 UTC
Metabolite IDMMDBc0007749
Metabolite Identification
Common NameFimsbactin A
DescriptionFimsbactin A is a branched mixed-ligand siderophore belonging to the chemical class of nonribosomal peptides (NRPs). It is produced by the human pathogenic bacterium Acinetobacter baumannii and plays a crucial role in iron acquisition, which is vital for bacterial survival and virulence. The biosynthesis of fimsbactin A involves the putrescine N-monooxygenase (NMO) FbsI, a flavin-dependent enzyme that catalyzes the hydroxylation of putrescine to N-hydroxyputrescine, a key precursor in its assembly (PMID:40581042 ). Recent studies have identified novel fimsbactin analogues, including those with an L-lysine-derived hydroxamate moiety, expanding the understanding of its structural diversity (PMID:40325896 ). Investigations into the biosynthetic pathway have revealed the unusual branching mechanism through various biochemical techniques, including site-directed mutagenesis and molecular dynamics simulations (PMID:39847710 ). Additionally, experimental validation has demonstrated enhanced binding properties of fimsbactin A compared to other siderophores, highlighting its potential applications in biochemistry and medicine (PMID:39178780 ). Overall, fimsbactin A exemplifies the intricate interplay between microbial chemistry and biology, showcasing the importance of NRPs in pathogenicity and iron metabolism.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f2ad43cf310>


  Mrv1652305152102492D          

 43 45  0  0  1  0            999 V2000
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2427   -6.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9071   -5.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7578   -7.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6116   -3.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0866   -5.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9373   -7.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6017   -6.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 43  1  1  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f2ad43cf310>

Download
3D SDF for #<Metabolite:0x00007f2ad43cf310>

  Mrv1652305152102492D          

 43 45  0  0  1  0            999 V2000
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7578   -7.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6116   -3.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0866   -5.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9373   -7.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6017   -6.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7511   -5.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9441   -4.9455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4524   -7.9592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7812   -6.4519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
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  9  5  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 14  1  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
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 19  8  2  0  0  0  0
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 33 20  1  0  0  0  0
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 35 22  1  0  0  0  0
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 38 26  2  0  0  0  0
 39 30  1  0  0  0  0
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 41 13  1  0  0  0  0
 41 26  1  0  0  0  0
 17 42  1  1  0  0  0
 18 43  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0007749

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](COC(=O)C1=C(O)C(O)=CC=C1)(N=C(O)[C@]1([H])COC(=N1)C1=C(O)C(O)=CC=C1)C(O)=NCCCCN(O)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H30N4O11/c1-14(31)30(39)11-3-2-10-27-23(36)17(13-41-26(38)16-7-5-9-20(33)22(16)35)28-24(37)18-12-40-25(29-18)15-6-4-8-19(32)21(15)34/h4-9,17-18,32-35,39H,2-3,10-13H2,1H3,(H,27,36)(H,28,37)/t17-,18-/m0/s1

> <INCHI_KEY>
GUYAPGULLNBOCI-ROUUACIJSA-N

> <FORMULA>
C26H30N4O11

> <MOLECULAR_WEIGHT>
574.543

> <EXACT_MASS>
574.191107802

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
57.867786049736836

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-(2,3-dihydroxybenzoyloxy)-2-({[(4S)-2-(2,3-dihydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl](hydroxy)methylidene}amino)-N-[4-(N-hydroxyacetamido)butyl]propanimidic acid

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
0.5025641914635015

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.9649224778902337

> <JCHEM_PKA_STRONGEST_ACIDIC>
-5.097770763362349

> <JCHEM_PKA_STRONGEST_BASIC>
11.44624146339863

> <JCHEM_POLAR_SURFACE_AREA>
234.52999999999994

> <JCHEM_REFRACTIVITY>
142.18410000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-(2,3-dihydroxybenzoyloxy)-2-({[(4S)-2-(2,3-dihydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl](hydroxy)methylidene}amino)-N-[4-(N-hydroxyacetamido)butyl]propanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f2ad43cf310>
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PDB for #<Metabolite:0x00007f2ad43cf310>
HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.786 -12.526   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.160 -11.120   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.881 -13.772   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.742  -7.074   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.628 -10.959   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.350 -13.611   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.723 -12.204   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.002  -9.552   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       0.000  -4.620   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0       4.001  -5.390   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0       5.496  -9.232   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0      -6.668  -5.390   0.000  0.00  0.00           N+0
HETATM   31  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.444 -14.857   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       5.192 -12.044   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       7.772  -8.218   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   42  H   UNK     0       1.334  -3.850   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.043  -8.539   0.000  0.00  0.00           H+0
CONECT    1   14                                                            
CONECT    2    3   10                                                       
CONECT    3    2   11                                                       
CONECT    4    6    8                                                       
CONECT    5    7    9                                                       
CONECT    6    4   15                                                       
CONECT    7    5   16                                                       
CONECT    8    4   19                                                       
CONECT    9    5   20                                                       
CONECT   10    2   27                                                       
CONECT   11    3   30                                                       
CONECT   12   18   40                                                       
CONECT   13   17   41                                                       
CONECT   14    1   30   31                                                  
CONECT   15    6   21   25                                                  
CONECT   16    7   22   26                                                  
CONECT   17   13   23   28   42                                             
CONECT   18   12   24   29   43                                             
CONECT   19    8   21   32                                                  
CONECT   20    9   22   33                                                  
CONECT   21   15   19   34                                                  
CONECT   22   16   20   35                                                  
CONECT   23   17   27   36                                                  
CONECT   24   18   28   37                                                  
CONECT   25   15   29   40                                                  
CONECT   26   16   38   41                                                  
CONECT   27   10   23                                                       
CONECT   28   17   24                                                       
CONECT   29   18   25                                                       
CONECT   30   11   14   39                                                  
CONECT   31   14                                                            
CONECT   32   19                                                            
CONECT   33   20                                                            
CONECT   34   21                                                            
CONECT   35   22                                                            
CONECT   36   23                                                            
CONECT   37   24                                                            
CONECT   38   26                                                            
CONECT   39   30                                                            
CONECT   40   12   25                                                       
CONECT   41   13   26                                                       
CONECT   42   17                                                            
CONECT   43   18                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   90    0
END

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3D PDB for #<Metabolite:0x00007f2ad43cf310>
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SMILES for #<Metabolite:0x00007f2ad43cf310>
[H][C@@](COC(=O)C1=C(O)C(O)=CC=C1)(N=C(O)[C@]1([H])COC(=N1)C1=C(O)C(O)=CC=C1)C(O)=NCCCCN(O)C(C)=O
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INCHI for #<Metabolite:0x00007f2ad43cf310>
InChI=1S/C26H30N4O11/c1-14(31)30(39)11-3-2-10-27-23(36)17(13-41-26(38)16-7-5-9-20(33)22(16)35)28-24(37)18-12-40-25(29-18)15-6-4-8-19(32)21(15)34/h4-9,17-18,32-35,39H,2-3,10-13H2,1H3,(H,27,36)(H,28,37)/t17-,18-/m0/s1
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SynonymsNot Available
Molecular FormulaC26H30N4O11
Average Mass574.543
Monoisotopic Mass574.191107802
IUPAC Name(2S)-3-(2,3-dihydroxybenzoyloxy)-2-({[(4S)-2-(2,3-dihydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl](hydroxy)methylidene}amino)-N-[4-(N-hydroxyacetamido)butyl]propanimidic acid
Traditional Name(2S)-3-(2,3-dihydroxybenzoyloxy)-2-({[(4S)-2-(2,3-dihydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl](hydroxy)methylidene}amino)-N-[4-(N-hydroxyacetamido)butyl]propanimidic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)C1=C(O)C(O)=CC=C1)(N=C(O)[C@]1([H])COC(=N1)C1=C(O)C(O)=CC=C1)C(O)=NCCCCN(O)C(C)=O
InChI Identifier
InChI=1S/C26H30N4O11/c1-14(31)30(39)11-3-2-10-27-23(36)17(13-41-26(38)16-7-5-9-20(33)22(16)35)28-24(37)18-12-40-25(29-18)15-6-4-8-19(32)21(15)34/h4-9,17-18,32-35,39H,2-3,10-13H2,1H3,(H,27,36)(H,28,37)/t17-,18-/m0/s1
InChI KeyGUYAPGULLNBOCI-ROUUACIJSA-N