MiMeDB: Showing metabocard for Fe(III)-C-5-deoxy-beta-D-glucosyl-enterobactin (MMDBc0055984)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:12:31 UTC

Update Date

2022-08-12 20:09:31 UTC

Metabolite ID

MMDBc0055984

Metabolite Identification

Common Name

Fe(III)-C-5-deoxy-beta-D-glucosyl-enterobactin

Description

iron(3+) ion 3-{[(3S,7S,11S)-7,11-bis({[(2,3-dioxidophenyl)(hydroxy)methylidene]amino})-2,6,10-trioxo-1,5,9-trioxacyclododecan-3-yl]-C-hydroxycarbonimidoyl}-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzene-1,2-bis(olate) belongs to the class of organic compounds known as cyclic glycodepsipeptides. These are peptidomimetic containing a glycodepisipeptide backbone that lies in a cyclic moiety. Based on a literature review very few articles have been published on iron(3+) ion 3-{[(3S,7S,11S)-7,11-bis({[(2,3-dioxidophenyl)(hydroxy)methylidene]amino})-2,6,10-trioxo-1,5,9-trioxacyclododecan-3-yl]-C-hydroxycarbonimidoyl}-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzene-1,2-bis(olate).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172222122D          

 68 71  0  0  1  0            999 V2000
    6.4302    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.0750    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
   -0.0000    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289    9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0000   11.5500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   -3.5724    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    8.6625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289    7.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  3  1  0  0  0  0
 15  4  1  0  0  0  0
 16  7  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20  5  2  0  0  0  0
 21  6  2  0  0  0  0
 22  8  2  0  0  0  0
 23  9  1  1  0  0  0
 24 14  2  0  0  0  0
 24 20  1  0  0  0  0
 25 15  2  0  0  0  0
 25 21  1  0  0  0  0
 26 16  2  0  0  0  0
 26 22  1  0  0  0  0
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 31 14  1  0  0  0  0
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 34 18  1  0  0  0  0
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 36 19  1  0  0  0  0
 17 37  1  6  0  0  0
 37 31  2  0  0  0  0
 18 38  1  6  0  0  0
 38 32  2  0  0  0  0
 19 39  1  6  0  0  0
 39 33  2  0  0  0  0
 40  9  1  0  0  0  0
 41 20  1  0  0  0  0
 42 21  1  0  0  0  0
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 44 24  1  0  0  0  0
 45 25  1  0  0  0  0
 46 26  1  0  0  0  0
 27 47  1  6  0  0  0
 28 48  1  6  0  0  0
 29 49  1  6  0  0  0
 31 50  1  4  0  0  0
 32 51  1  4  0  0  0
 33 52  1  4  0  0  0
 53 34  2  0  0  0  0
 54 35  2  0  0  0  0
 55 36  2  0  0  0  0
 56 10  1  0  0  0  0
 56 34  1  0  0  0  0
 57 11  1  0  0  0  0
 57 36  1  0  0  0  0
 58 12  1  0  0  0  0
 58 35  1  0  0  0  0
 59 23  1  0  0  0  0
 59 30  1  0  0  0  0
 17 61  1  6  0  0  0
 18 62  1  6  0  0  0
 19 63  1  6  0  0  0
 23 64  1  6  0  0  0
 27 65  1  1  0  0  0
 28 66  1  6  0  0  0
 29 67  1  1  0  0  0
 30 68  1  6  0  0  0
M  CHG  7  41  -1  42  -1  43  -1  44  -1  45  -1  46  -1  60   3
M  END


  Mrv1652306172222122D          

 68 71  0  0  1  0            999 V2000
    6.4302    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 29 67  1  1  0  0  0
 30 68  1  6  0  0  0
M  CHG  7  41  -1  42  -1  43  -1  44  -1  45  -1  46  -1  60   3
M  END
> <DATABASE_ID>
MMDBc0055984

> <DATABASE_NAME>
MIME

> <SMILES>
[Fe+3].[H][C@]1(CO)O[C@@]([H])(C2=CC(C(O)=N[C@@]3([H])COC(=O)[C@]([H])(COC(=O)[C@]([H])(COC3=O)N=C(O)C3=C([O-])C([O-])=CC=C3)N=C(O)C3=C([O-])C([O-])=CC=C3)=C([O-])C([O-])=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C36H37N3O20.Fe/c40-9-23-27(47)28(48)29(49)30(59-23)13-7-16(26(46)22(43)8-13)33(52)39-19-12-58-35(54)17(37-31(50)14-3-1-5-20(41)24(14)44)10-56-34(53)18(11-57-36(19)55)38-32(51)15-4-2-6-21(42)25(15)45;/h1-8,17-19,23,27-30,40-49H,9-12H2,(H,37,50)(H,38,51)(H,39,52);/q;+3/p-6/t17-,18-,19-,23+,27+,28-,29+,30-;/m0./s1

> <INCHI_KEY>
UJGYDVQMCBVHLD-LNWNQGHSSA-H

> <FORMULA>
C36H31FeN3O20

> <MOLECULAR_WEIGHT>
881.492

> <EXACT_MASS>
881.086672

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
76.2861326029668

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
iron(3+) ion 3-{[(3S,7S,11S)-7,11-bis({[(2,3-dioxidophenyl)(hydroxy)methylidene]amino})-2,6,10-trioxo-1,5,9-trioxacyclododecan-3-yl]-C-hydroxycarbonimidoyl}-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzene-1,2-bis(olate)

> <JCHEM_LOGP>
1.9657121999999998

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
6.930166485680769

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.383386899660622

> <JCHEM_PKA_STRONGEST_BASIC>
-6.323220138779846

> <JCHEM_POLAR_SURFACE_AREA>
405.1800000000001

> <JCHEM_REFRACTIVITY>
255.8599000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
iron(3+) ion 3-{[(3S,7S,11S)-7,11-bis({[(2,3-dioxidophenyl)(hydroxy)methylidene]amino})-2,6,10-trioxo-1,5,9-trioxacyclododecan-3-yl]-C-hydroxycarbonimidoyl}-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzene-1,2-bis(olate)

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0      12.003  17.710   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669  16.940   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.337  16.940   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.000  16.940   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  19.250   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.668  17.710   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  16.170   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  17.710   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669  15.400   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  17.710   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  14.630   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335  12.320   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  14.630   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.337  15.400   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.000  20.020   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.335  16.940   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.003  14.630   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335   7.700   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334  19.250   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.335  15.400   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.001  14.630   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.667  15.400   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.667  16.940   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.336  14.630   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.001  10.010   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.667  16.940   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.668  16.170   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       8.002  15.400   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0       5.335  10.780   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0       2.667  15.400   0.000  0.00  0.00           N+0
HETATM   40  O   UNK     0      -8.002  16.940   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      14.670  14.630   0.000  0.00  0.00           O-1
HETATM   42  O   UNK     0       6.668   5.390   0.000  0.00  0.00           O-1
HETATM   43  O   UNK     0      -0.000  21.560   0.000  0.00  0.00           O-1
HETATM   44  O   UNK     0      12.003  13.090   0.000  0.00  0.00           O-1
HETATM   45  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O-1
HETATM   46  O   UNK     0       2.667  20.020   0.000  0.00  0.00           O-1
HETATM   47  O   UNK     0      -6.668  14.630   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -4.001  13.090   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -1.334  14.630   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       9.336  13.090   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       2.667  10.780   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       4.001  17.710   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       6.668  10.010   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       8.002  16.940   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       1.334  14.630   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       8.002  12.320   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       2.667  12.320   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       5.335  16.940   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -4.001  17.710   0.000  0.00  0.00           O+0
HETATM   60 Fe   UNK     0      16.004  13.860   0.000  0.00  0.00          Fe+3
HETATM   61  H   UNK     0       5.335  13.860   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.001  13.090   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.335  15.400   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0      -6.668  16.170   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.335  13.860   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.001  16.170   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.667  13.860   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.334  16.170   0.000  0.00  0.00           H+0
CONECT    1    3    5                                                       
CONECT    2    4    6                                                       
CONECT    3    1   14                                                       
CONECT    4    2   15                                                       
CONECT    5    1   20                                                       
CONECT    6    2   21                                                       
CONECT    7   13   16                                                       
CONECT    8   13   22                                                       
CONECT    9   23   40                                                       
CONECT   10   17   56                                                       
CONECT   11   18   57                                                       
CONECT   12   19   58                                                       
CONECT   13    7    8   30                                                  
CONECT   14    3   24   31                                                  
CONECT   15    4   25   32                                                  
CONECT   16    7   26   33                                                  
CONECT   17   10   35   37   61                                             
CONECT   18   11   34   38   62                                             
CONECT   19   12   36   39   63                                             
CONECT   20    5   24   41                                                  
CONECT   21    6   25   42                                                  
CONECT   22    8   26   43                                                  
CONECT   23    9   27   59   64                                             
CONECT   24   14   20   44                                                  
CONECT   25   15   21   45                                                  
CONECT   26   16   22   46                                                  
CONECT   27   23   28   47   65                                             
CONECT   28   27   29   48   66                                             
CONECT   29   28   30   49   67                                             
CONECT   30   13   29   59   68                                             
CONECT   31   14   37   50                                                  
CONECT   32   15   38   51                                                  
CONECT   33   16   39   52                                                  
CONECT   34   18   53   56                                                  
CONECT   35   17   54   58                                                  
CONECT   36   19   55   57                                                  
CONECT   37   17   31                                                       
CONECT   38   18   32                                                       
CONECT   39   19   33                                                       
CONECT   40    9                                                            
CONECT   41   20                                                            
CONECT   42   21                                                            
CONECT   43   22                                                            
CONECT   44   24                                                            
CONECT   45   25                                                            
CONECT   46   26                                                            
CONECT   47   27                                                            
CONECT   48   28                                                            
CONECT   49   29                                                            
CONECT   50   31                                                            
CONECT   51   32                                                            
CONECT   52   33                                                            
CONECT   53   34                                                            
CONECT   54   35                                                            
CONECT   55   36                                                            
CONECT   56   10   34                                                       
CONECT   57   11   36                                                       
CONECT   58   12   35                                                       
CONECT   59   23   30                                                       
CONECT   61   17                                                            
CONECT   62   18                                                            
CONECT   63   19                                                            
CONECT   64   23                                                            
CONECT   65   27                                                            
CONECT   66   28                                                            
CONECT   67   29                                                            
CONECT   68   30                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  142    0
END

Synonyms

Value	Source
Iron(3+) ion 3-{[(3S,7S,11S)-7,11-bis({[(2,3-dioxidophenyl)(hydroxy)methylidene]amino})-2,6,10-trioxo-1,5,9-trioxacyclododecan-3-yl]-C-hydroxycarbonimidoyl}-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzene-1,2-bis(olic acid)	Generator

Molecular Formula

C₃₆H₃₁FeN₃O₂₀

Average Mass

881.492

Monoisotopic Mass

881.086672

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

[Fe+3].[H][C@]1(CO)O[C@@]([H])(C2=CC(C(O)=N[C@@]3([H])COC(=O)[C@]([H])(COC(=O)[C@]([H])(COC3=O)N=C(O)C3=C([O-])C([O-])=CC=C3)N=C(O)C3=C([O-])C([O-])=CC=C3)=C([O-])C([O-])=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

InChI Identifier

InChI=1S/C36H37N3O20.Fe/c40-9-23-27(47)28(48)29(49)30(59-23)13-7-16(26(46)22(43)8-13)33(52)39-19-12-58-35(54)17(37-31(50)14-3-1-5-20(41)24(14)44)10-56-34(53)18(11-57-36(19)55)38-32(51)15-4-2-6-21(42)25(15)45;/h1-8,17-19,23,27-30,40-49H,9-12H2,(H,37,50)(H,38,51)(H,39,52);/q;+3/p-6/t17-,18-,19-,23+,27+,28-,29+,30-;/m0./s1

InChI Key

UJGYDVQMCBVHLD-LNWNQGHSSA-H

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic glycodepsipeptides. These are peptidomimetic containing a glycodepisipeptide backbone that lies in a cyclic moiety.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic glycodepsipeptides

Alternative Parents

Substituents

Cyclic glycodepsipeptide
Phenolic glycoside
Macrolide lactam
Macrolide
Macrolactam
Alpha-amino acid ester
Hexose monosaccharide
Glycosyl compound
C-glycosyl compound
Alpha-amino acid or derivatives
Tricarboxylic acid or derivatives
Benzenoid
Oxane
Monosaccharide
Secondary carboxylic acid amide
Secondary alcohol
Lactone
Lactam
Carboxylic acid ester
Carboxamide group
Oxacycle
Azacycle
Organic metal salt
Organic transition metal salt
Organoheterocyclic compound
Polyol
Metalloheterocycle
Ether
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Primary alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Organic anion
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	1.97	ChemAxon
pKa (Strongest Acidic)	6.38	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	405.18 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	255.86 m³·mol⁻¹	ChemAxon
Polarizability	76.29 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1	Human ; Human feces

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for Fe(III)-C-5-deoxy-beta-D-glucosyl-enterobactin (MMDBc0055984)

MOL for #<Metabolite:0x00005634bce4ef98>

3D MOL for #<Metabolite:0x00005634bce4ef98>

3D SDF for #<Metabolite:0x00005634bce4ef98>

3D-SDF for #<Metabolite:0x00005634bce4ef98>

PDB for #<Metabolite:0x00005634bce4ef98>

3D PDB for #<Metabolite:0x00005634bce4ef98>

SMILES for #<Metabolite:0x00005634bce4ef98>

INCHI for #<Metabolite:0x00005634bce4ef98>

Structure for #<Metabolite:0x00005634bce4ef98>

3D Structure for #<Metabolite:0x00005634bce4ef98>