Showing metabocard for monoglucosyl-enterobactin (MMDBc0056090)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 20:16:21 UTC
Update Date2022-08-12 20:09:34 UTC
Metabolite IDMMDBc0056090
Metabolite Identification
Common Namemonoglucosyl-enterobactin
Descriptionmonoglucosyl-enterobactin 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 monoglucosyl-enterobactin.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb1008edd0>


  Mrv1652306172222162D          

 67 71  0  0  1  0            999 V2000
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M  END
Download

3D MOL for #<Metabolite:0x00007fdb1008edd0>

Download
3D SDF for #<Metabolite:0x00007fdb1008edd0>

  Mrv1652306172222162D          

 67 71  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
MMDBc0056090

> <DATABASE_NAME>
MIME

> <SMILES>
[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/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)/t17-,18-,19-,23+,27+,28-,29+,30-/m0/s1

> <INCHI_KEY>
OZCSADRHPOQOPI-AEZKMRPASA-N

> <FORMULA>
C36H37N3O20

> <MOLECULAR_WEIGHT>
831.693

> <EXACT_MASS>
831.197040603

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
78.24960751538295

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(3S,7S,11S)-7,11-bis({[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino})-2,6,10-trioxo-1,5,9-trioxacyclododecan-3-yl]-2,3-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzene-1-carboximidic acid

> <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>
388.20000000000005

> <JCHEM_REFRACTIVITY>
192.55810000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3S,7S,11S)-7,11-bis({[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino})-2,6,10-trioxo-1,5,9-trioxacyclododecan-3-yl]-2,3-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzenecarboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fdb1008edd0>
Download
PDB for #<Metabolite:0x00007fdb1008edd0>
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+0
HETATM   42  O   UNK     0       6.668   5.390   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -0.000  21.560   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      12.003  13.090   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       2.667  20.020   0.000  0.00  0.00           O+0
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  H   UNK     0       5.335  13.860   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.001  13.090   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.335  15.400   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.668  16.170   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.335  13.860   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.001  16.170   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.667  13.860   0.000  0.00  0.00           H+0
HETATM   67  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   60                                             
CONECT   18   11   34   38   61                                             
CONECT   19   12   36   39   62                                             
CONECT   20    5   24   41                                                  
CONECT   21    6   25   42                                                  
CONECT   22    8   26   43                                                  
CONECT   23    9   27   59   63                                             
CONECT   24   14   20   44                                                  
CONECT   25   15   21   45                                                  
CONECT   26   16   22   46                                                  
CONECT   27   23   28   47   64                                             
CONECT   28   27   29   48   65                                             
CONECT   29   28   30   49   66                                             
CONECT   30   13   29   59   67                                             
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   60   17                                                            
CONECT   61   18                                                            
CONECT   62   19                                                            
CONECT   63   23                                                            
CONECT   64   27                                                            
CONECT   65   28                                                            
CONECT   66   29                                                            
CONECT   67   30                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  142    0
END

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3D PDB for #<Metabolite:0x00007fdb1008edd0>
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SMILES for #<Metabolite:0x00007fdb1008edd0>
[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
Download
INCHI for #<Metabolite:0x00007fdb1008edd0>
InChI=1S/C36H37N3O20/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)/t17-,18-,19-,23+,27+,28-,29+,30-/m0/s1
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SynonymsNot Available
Molecular FormulaC36H37N3O20
Average Mass831.693
Monoisotopic Mass831.197040603
IUPAC NameN-[(3S,7S,11S)-7,11-bis({[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino})-2,6,10-trioxo-1,5,9-trioxacyclododecan-3-yl]-2,3-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzene-1-carboximidic acid
Traditional NameN-[(3S,7S,11S)-7,11-bis({[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino})-2,6,10-trioxo-1,5,9-trioxacyclododecan-3-yl]-2,3-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzenecarboximidic acid
CAS Registry NumberNot Available
SMILES
[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/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)/t17-,18-,19-,23+,27+,28-,29+,30-/m0/s1
InChI KeyOZCSADRHPOQOPI-AEZKMRPASA-N