Showing metabocard for Ferric enterobactin (MMDBc0031680)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 01:44:06 UTC
Update Date2022-08-31 18:23:05 UTC
Metabolite IDMMDBc0031680
Metabolite Identification
Common NameFerric enterobactin
DescriptionFerric enterobactin is a member of the chemical class known as Catechols. These are compounds containing a 1,2-benzenediol moeity. Ferric enterobactin is a catecholate siderophore that binds with high affinity (Kd approximately 10-10 M) to the Escherichia coli outer membrane protein FepA. (PMID 10998164 ) The Escherichia coli FepA protein is an energy- and TonB-dependent, ligand-binding porin that functions as a receptor for the siderophore ferric enterobactin and colicins B and D. (PMID 9268330 ) The periplasmic protein FepB of Escherichia coli is a component of the ferric enterobactin transport system. (PMID 10986237 ) The ferric enterobactin receptor, FepA, is a TonB-dependent gated porin that transports the siderophore ferric enterobactin across the outer membrane of gram-negative bacteria. (PMID 7947735 ) In Escherichia coli, the outer membrane protein FepA is a receptor for the siderophore complex ferric enterobactin and for colicins B and D. (PMID 2201687 ) FepA is an Escherichia coli outer membrane receptor protein for the siderophore ferric enterobactin. (PMID 7504275 ) FepA is the Escherichia coli outer membrane receptor for ferric enterobactin, colicin D and colicin B. (PMID 11532122 )
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f921d107988>


  Mrv0541 07301213482D          

 49 51  0  0  0  0            999 V2000
   -3.6319    1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4885   -4.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2273    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9174    1.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4885   -3.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5128    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6319    2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7740   -4.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2273    1.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7740    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7740   -1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2030    1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7740   -2.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9174    3.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3487    0.0000    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
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  9  3  1  0  0  0  0
 13  4  1  0  0  0  0
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 48 12  1  0  0  0  0
 48 30  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f921d107988>

Download
3D SDF for #<Metabolite:0x00007f921d107988>

  Mrv0541 07301213482D          

 49 51  0  0  0  0            999 V2000
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   -1.4885   -4.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2273    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9174    1.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0595   -4.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5128    1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2030    2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0595   -3.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983    1.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4885    1.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7740   -2.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0839    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4885   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6549    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6549   -1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3694    0.7219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9174    4.0219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4885   -0.9281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694   -0.9281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3487    0.0000    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
  7  1  1  0  0  0  0
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 48 30  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031680

> <DATABASE_NAME>
MIME

> <SMILES>
[Fe].OC1OCC(N=C(O)C2=C(O)C(O)=CC=C2)C(O)OCC(N=C(O)C2=C(O)C(O)=CC=C2)C(O)OCC1N=C(O)C1=C(O)C(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H33N3O15.Fe/c34-19-7-1-4-13(22(19)37)25(40)31-16-10-46-29(44)18(33-27(42)15-6-3-9-21(36)24(15)39)12-48-30(45)17(11-47-28(16)43)32-26(41)14-5-2-8-20(35)23(14)38;/h1-9,16-18,28-30,34-39,43-45H,10-12H2,(H,31,40)(H,32,41)(H,33,42);

> <INCHI_KEY>
WPYKFMKTUGWUGY-UHFFFAOYSA-N

> <FORMULA>
C30H33FeN3O15

> <MOLECULAR_WEIGHT>
731.439

> <EXACT_MASS>
731.126109534

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
65.12106446278017

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[7,11-bis({[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino})-2,6,10-trihydroxy-1,5,9-trioxacyclododecan-3-yl]-2,3-dihydroxybenzene-1-carboximidic acid iron

> <JCHEM_LOGP>
4.161235009

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.947650277493416

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.537796458759956

> <JCHEM_PKA_STRONGEST_BASIC>
-6.323186827320691

> <JCHEM_POLAR_SURFACE_AREA>
307.53000000000003

> <JCHEM_REFRACTIVITY>
162.87360000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[7,11-bis({[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino})-2,6,10-trihydroxy-1,5,9-trioxacyclododecan-3-yl]-2,3-dihydroxybenzenecarboximidic acid iron

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f921d107988>
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PDB for #<Metabolite:0x00007f921d107988>
HEADER    PROTEIN                                 30-JUL-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUL-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   34  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   49 Fe   UNK     0       0.000   0.000   0.000  0.00  0.00          Fe+0
CONECT    1    4    7                                                       
CONECT    2    5    8                                                       
CONECT    3    6    9                                                       
CONECT    4    1   13                                                       
CONECT    5    2   14                                                       
CONECT    6    3   15                                                       
CONECT    7    1   19                                                       
CONECT    8    2   20                                                       
CONECT    9    3   21                                                       
CONECT   10   16   46                                                       
CONECT   11   17   47                                                       
CONECT   12   18   48                                                       
CONECT   13    4   22   25                                                  
CONECT   14    5   23   26                                                  
CONECT   15    6   24   27                                                  
CONECT   16   10   28   31                                                  
CONECT   17   11   30   32                                                  
CONECT   18   12   29   33                                                  
CONECT   19    7   22   34                                                  
CONECT   20    8   23   35                                                  
CONECT   21    9   24   36                                                  
CONECT   22   13   19   37                                                  
CONECT   23   14   20   38                                                  
CONECT   24   15   21   39                                                  
CONECT   25   13   31   40                                                  
CONECT   26   14   32   41                                                  
CONECT   27   15   33   42                                                  
CONECT   28   16   43   47                                                  
CONECT   29   18   44   46                                                  
CONECT   30   17   45   48                                                  
CONECT   31   16   25                                                       
CONECT   32   17   26                                                       
CONECT   33   18   27                                                       
CONECT   34   19                                                            
CONECT   35   20                                                            
CONECT   36   21                                                            
CONECT   37   22                                                            
CONECT   38   23                                                            
CONECT   39   24                                                            
CONECT   40   25                                                            
CONECT   41   26                                                            
CONECT   42   27                                                            
CONECT   43   28                                                            
CONECT   44   29                                                            
CONECT   45   30                                                            
CONECT   46   10   29                                                       
CONECT   47   11   28                                                       
CONECT   48   12   30                                                       
MASTER        0    0    0    0    0    0    0    0   49    0  102    0
END

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3D PDB for #<Metabolite:0x00007f921d107988>
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SMILES for #<Metabolite:0x00007f921d107988>
[Fe].OC1OCC(N=C(O)C2=C(O)C(O)=CC=C2)C(O)OCC(N=C(O)C2=C(O)C(O)=CC=C2)C(O)OCC1N=C(O)C1=C(O)C(O)=CC=C1
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INCHI for #<Metabolite:0x00007f921d107988>
InChI=1S/C30H33N3O15.Fe/c34-19-7-1-4-13(22(19)37)25(40)31-16-10-46-29(44)18(33-27(42)15-6-3-9-21(36)24(15)39)12-48-30(45)17(11-47-28(16)43)32-26(41)14-5-2-8-20(35)23(14)38;/h1-9,16-18,28-30,34-39,43-45H,10-12H2,(H,31,40)(H,32,41)(H,33,42);
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SynonymsNot Available
Molecular FormulaC30H33FeN3O15
Average Mass731.439
Monoisotopic Mass731.126109534
IUPAC NameN-[7,11-bis({[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino})-2,6,10-trihydroxy-1,5,9-trioxacyclododecan-3-yl]-2,3-dihydroxybenzene-1-carboximidic acid iron
Traditional NameN-[7,11-bis({[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino})-2,6,10-trihydroxy-1,5,9-trioxacyclododecan-3-yl]-2,3-dihydroxybenzenecarboximidic acid iron
CAS Registry NumberNot Available
SMILES
[Fe].OC1OCC(N=C(O)C2=C(O)C(O)=CC=C2)C(O)OCC(N=C(O)C2=C(O)C(O)=CC=C2)C(O)OCC1N=C(O)C1=C(O)C(O)=CC=C1
InChI Identifier
InChI=1S/C30H33N3O15.Fe/c34-19-7-1-4-13(22(19)37)25(40)31-16-10-46-29(44)18(33-27(42)15-6-3-9-21(36)24(15)39)12-48-30(45)17(11-47-28(16)43)32-26(41)14-5-2-8-20(35)23(14)38;/h1-9,16-18,28-30,34-39,43-45H,10-12H2,(H,31,40)(H,32,41)(H,33,42);
InChI KeyWPYKFMKTUGWUGY-UHFFFAOYSA-N