Showing metabocard for triglucosyl-enterobactin (MMDBc0056343)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 20:23:19 UTC
Update Date2022-08-12 20:09:41 UTC
Metabolite IDMMDBc0056343
Metabolite Identification
Common Nametriglucosyl-enterobactin
Descriptiontriglucosyl-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 triglucosyl-enterobactin.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb513beff0>


  Mrv1652306172222232D          

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M  END
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3D MOL for #<Metabolite:0x00007fdb513beff0>

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3D SDF for #<Metabolite:0x00007fdb513beff0>

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M  END
> <DATABASE_ID>
MMDBc0056343

> <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)[C@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)N=C(O)C3=C(O)C(O)=CC(=C3)[C@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)=C(O)C(O)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C48H57N3O30/c52-7-25-31(61)34(64)37(67)40(79-25)13-1-16(28(58)22(55)4-13)43(70)49-19-10-76-47(74)21(51-45(72)18-3-15(6-24(57)30(18)60)42-39(69)36(66)33(63)27(9-54)81-42)12-78-48(75)20(11-77-46(19)73)50-44(71)17-2-14(5-23(56)29(17)59)41-38(68)35(65)32(62)26(8-53)80-41/h1-6,19-21,25-27,31-42,52-69H,7-12H2,(H,49,70)(H,50,71)(H,51,72)/t19-,20-,21-,25+,26+,27+,31+,32+,33+,34-,35-,36-,37+,38+,39+,40-,41-,42-/m0/s1

> <INCHI_KEY>
LXGNQOHOKDJICJ-DXZSBXLRSA-N

> <FORMULA>
C48H57N3O30

> <MOLECULAR_WEIGHT>
1155.975

> <EXACT_MASS>
1155.302687447

> <JCHEM_ACCEPTOR_COUNT>
30

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
108.04524718394887

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
21

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(3S,7S,11S)-7,11-bis[({2,3-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}(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>
-3.5489296099999983

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
6.904175779048866

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.375434920841725

> <JCHEM_PKA_STRONGEST_BASIC>
-6.339658279837761

> <JCHEM_POLAR_SURFACE_AREA>
568.5000000000002

> <JCHEM_REFRACTIVITY>
258.79470000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3S,7S,11S)-7,11-bis[({2,3-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}(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

$$$$

Download
3D-SDF for #<Metabolite:0x00007fdb513beff0>
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PDB for #<Metabolite:0x00007fdb513beff0>
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      -1.334 -13.090   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.000 -15.400   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.668 -14.630   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -8.470   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.000  -6.160   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.335 -15.400   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334 -13.090   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.001 -17.710   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.667 -15.400   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.000 -10.780   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0       1.334 -10.010   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0       4.001  -5.390   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0      -1.334  -5.390   0.000  0.00  0.00           N+0
HETATM   52  O   UNK     0      -8.002 -15.400   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      10.669   3.080   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0     -10.669  -1.540   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       2.667 -15.400   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      10.669  -6.160   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -4.001   0.770   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -6.668 -17.710   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       8.002   3.080   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0     -10.669  -6.160   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -4.001 -19.250   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -1.334 -17.710   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       5.335  -1.540   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      -5.335  -6.160   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      -0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       2.667 -10.780   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      -2.667  -6.160   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       4.001  -3.850   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      -1.334  -8.470   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0       4.001  -8.470   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0       1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      -4.001 -14.630   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   82  H   UNK     0       1.334  -6.930   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.667  -7.700   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.334  -5.390   0.000  0.00  0.00           H+0
HETATM   85  H   UNK     0      -6.668 -16.170   0.000  0.00  0.00           H+0
HETATM   86  H   UNK     0       9.336   2.310   0.000  0.00  0.00           H+0
HETATM   87  H   UNK     0     -10.669  -4.620   0.000  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.335 -18.480   0.000  0.00  0.00           H+0
HETATM   89  H   UNK     0       6.668   2.310   0.000  0.00  0.00           H+0
HETATM   90  H   UNK     0      -9.336  -6.930   0.000  0.00  0.00           H+0
HETATM   91  H   UNK     0      -4.001 -16.170   0.000  0.00  0.00           H+0
HETATM   92  H   UNK     0       8.002   0.000   0.000  0.00  0.00           H+0
HETATM   93  H   UNK     0      -8.002  -4.620   0.000  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.667 -18.480   0.000  0.00  0.00           H+0
HETATM   95  H   UNK     0       5.335   0.000   0.000  0.00  0.00           H+0
HETATM   96  H   UNK     0      -6.668  -6.930   0.000  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.334 -16.170   0.000  0.00  0.00           H+0
HETATM   98  H   UNK     0       6.668  -2.310   0.000  0.00  0.00           H+0
HETATM   99  H   UNK     0      -5.335  -4.620   0.000  0.00  0.00           H+0
CONECT    1   13   16                                                       
CONECT    2   14   17                                                       
CONECT    3   15   18                                                       
CONECT    4   13   22                                                       
CONECT    5   14   23                                                       
CONECT    6   15   24                                                       
CONECT    7   25   52                                                       
CONECT    8   26   53                                                       
CONECT    9   27   54                                                       
CONECT   10   19   76                                                       
CONECT   11   20   77                                                       
CONECT   12   21   78                                                       
CONECT   13    1    4   40                                                  
CONECT   14    2    5   41                                                  
CONECT   15    3    6   42                                                  
CONECT   16    1   28   43                                                  
CONECT   17    2   29   44                                                  
CONECT   18    3   30   45                                                  
CONECT   19   10   46   49   82                                             
CONECT   20   11   48   50   83                                             
CONECT   21   12   47   51   84                                             
CONECT   22    4   28   55                                                  
CONECT   23    5   29   56                                                  
CONECT   24    6   30   57                                                  
CONECT   25    7   31   79   85                                             
CONECT   26    8   32   80   86                                             
CONECT   27    9   33   81   87                                             
CONECT   28   16   22   58                                                  
CONECT   29   17   23   59                                                  
CONECT   30   18   24   60                                                  
CONECT   31   25   34   61   88                                             
CONECT   32   26   35   62   89                                             
CONECT   33   27   36   63   90                                             
CONECT   34   31   37   64   91                                             
CONECT   35   32   38   65   92                                             
CONECT   36   33   39   66   93                                             
CONECT   37   34   40   67   94                                             
CONECT   38   35   41   68   95                                             
CONECT   39   36   42   69   96                                             
CONECT   40   13   37   79   97                                             
CONECT   41   14   38   80   98                                             
CONECT   42   15   39   81   99                                             
CONECT   43   16   49   70                                                  
CONECT   44   17   50   71                                                  
CONECT   45   18   51   72                                                  
CONECT   46   19   73   77                                                  
CONECT   47   21   74   76                                                  
CONECT   48   20   75   78                                                  
CONECT   49   19   43                                                       
CONECT   50   20   44                                                       
CONECT   51   21   45                                                       
CONECT   52    7                                                            
CONECT   53    8                                                            
CONECT   54    9                                                            
CONECT   55   22                                                            
CONECT   56   23                                                            
CONECT   57   24                                                            
CONECT   58   28                                                            
CONECT   59   29                                                            
CONECT   60   30                                                            
CONECT   61   31                                                            
CONECT   62   32                                                            
CONECT   63   33                                                            
CONECT   64   34                                                            
CONECT   65   35                                                            
CONECT   66   36                                                            
CONECT   67   37                                                            
CONECT   68   38                                                            
CONECT   69   39                                                            
CONECT   70   43                                                            
CONECT   71   44                                                            
CONECT   72   45                                                            
CONECT   73   46                                                            
CONECT   74   47                                                            
CONECT   75   48                                                            
CONECT   76   10   47                                                       
CONECT   77   11   46                                                       
CONECT   78   12   48                                                       
CONECT   79   25   40                                                       
CONECT   80   26   41                                                       
CONECT   81   27   42                                                       
CONECT   82   19                                                            
CONECT   83   20                                                            
CONECT   84   21                                                            
CONECT   85   25                                                            
CONECT   86   26                                                            
CONECT   87   27                                                            
CONECT   88   31                                                            
CONECT   89   32                                                            
CONECT   90   33                                                            
CONECT   91   34                                                            
CONECT   92   35                                                            
CONECT   93   36                                                            
CONECT   94   37                                                            
CONECT   95   38                                                            
CONECT   96   39                                                            
CONECT   97   40                                                            
CONECT   98   41                                                            
CONECT   99   42                                                            
MASTER        0    0    0    0    0    0    0    0   99    0  210    0
END

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3D PDB for #<Metabolite:0x00007fdb513beff0>
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SMILES for #<Metabolite:0x00007fdb513beff0>
[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)[C@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)N=C(O)C3=C(O)C(O)=CC(=C3)[C@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)=C(O)C(O)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O
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INCHI for #<Metabolite:0x00007fdb513beff0>
InChI=1S/C48H57N3O30/c52-7-25-31(61)34(64)37(67)40(79-25)13-1-16(28(58)22(55)4-13)43(70)49-19-10-76-47(74)21(51-45(72)18-3-15(6-24(57)30(18)60)42-39(69)36(66)33(63)27(9-54)81-42)12-78-48(75)20(11-77-46(19)73)50-44(71)17-2-14(5-23(56)29(17)59)41-38(68)35(65)32(62)26(8-53)80-41/h1-6,19-21,25-27,31-42,52-69H,7-12H2,(H,49,70)(H,50,71)(H,51,72)/t19-,20-,21-,25+,26+,27+,31+,32+,33+,34-,35-,36-,37+,38+,39+,40-,41-,42-/m0/s1
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SynonymsNot Available
Molecular FormulaC48H57N3O30
Average Mass1155.975
Monoisotopic Mass1155.302687447
IUPAC NameN-[(3S,7S,11S)-7,11-bis[({2,3-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}(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-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}(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)[C@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)N=C(O)C3=C(O)C(O)=CC(=C3)[C@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)=C(O)C(O)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O
InChI Identifier
InChI=1S/C48H57N3O30/c52-7-25-31(61)34(64)37(67)40(79-25)13-1-16(28(58)22(55)4-13)43(70)49-19-10-76-47(74)21(51-45(72)18-3-15(6-24(57)30(18)60)42-39(69)36(66)33(63)27(9-54)81-42)12-78-48(75)20(11-77-46(19)73)50-44(71)17-2-14(5-23(56)29(17)59)41-38(68)35(65)32(62)26(8-53)80-41/h1-6,19-21,25-27,31-42,52-69H,7-12H2,(H,49,70)(H,50,71)(H,51,72)/t19-,20-,21-,25+,26+,27+,31+,32+,33+,34-,35-,36-,37+,38+,39+,40-,41-,42-/m0/s1
InChI KeyLXGNQOHOKDJICJ-DXZSBXLRSA-N