MiMeDB: Showing metabocard for 4-O-[(2R)-glycerylphospho]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl di-trans,octa-cis-undecaprenyl diphosphate (MMDBc0055528)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 19:58:03 UTC

Update Date

2022-08-12 20:09:24 UTC

Metabolite ID

MMDBc0055528

Metabolite Identification

Common Name

4-O-[(2R)-glycerylphospho]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl di-trans,octa-cis-undecaprenyl diphosphate

Description

4-O-[(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate(3-) belongs to the class of organic compounds known as polyprenyl phospho carbohydrates. These are polyprenyl phosphates with a carbohydrate moiety attached to it. Based on a literature review very few articles have been published on 4-O-[(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate(3-).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172221582D          

122123  0  0  1  0            999 V2000
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M  CHG  3  80  -1  81  -1  85  -1
M  END


  Mrv1652306172221582D          

122123  0  0  1  0            999 V2000
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M  CHG  3  80  -1  81  -1  85  -1
M  END
> <DATABASE_ID>
MMDBc0055528

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])COP(O)(=O)OP(O)(=O)O[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(OP([O-])(=O)OC[C@]([H])(O)CO)[C@]([H])(O)[C@@]2([H])N=C(C)[O-])[C@]([H])(O)[C@@]1([H])N=C(C)[O-])=C(\C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C74H125N2O22P3/c1-51(2)25-15-26-52(3)27-16-28-53(4)29-17-30-54(5)31-18-32-55(6)33-19-34-56(7)35-20-36-57(8)37-21-38-58(9)39-22-40-59(10)41-23-42-60(11)43-24-44-61(12)45-46-91-100(87,88)98-101(89,90)97-74-68(76-63(14)81)69(83)71(65(48-78)94-74)95-73-67(75-62(13)80)70(84)72(66(49-79)93-73)96-99(85,86)92-50-64(82)47-77/h25,27,29,31,33,35,37,39,41,43,45,64-74,77-79,82-84H,15-24,26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,75,80)(H,76,81)(H,85,86)(H,87,88)(H,89,90)/p-3/b52-27+,53-29+,54-31-,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-/t64-,65-,66-,67-,68-,69-,70-,71-,72-,73+,74-/m1/s1

> <INCHI_KEY>
VALAJJHDWQFMQN-YLMGTMOPSA-K

> <FORMULA>
C74H122N2O22P3

> <MOLECULAR_WEIGHT>
1484.705

> <EXACT_MASS>
1483.77185531

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
223

> <JCHEM_AVERAGE_POLARIZABILITY>
157.9573482254366

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_LOGP>
13.084705792333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.0663278691054243

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4778243829828468

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6347662072235583

> <JCHEM_POLAR_SURFACE_AREA>
380.79000000000013

> <JCHEM_REFRACTIVITY>
422.5438999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
49

> <JCHEM_RULE_OF_FIVE>
0

> <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     -46.679 -11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -45.345 -13.860   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -40.010 -13.860   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -33.342 -11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -36.009 -16.170   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -30.675 -20.790   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -29.341 -13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -22.673 -16.170   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -21.339  -9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667  13.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -42.678 -12.320   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -37.343 -12.320   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -33.342 -14.630   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -33.342 -19.250   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -29.341 -16.940   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -25.340 -14.630   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -21.339 -12.320   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -44.011 -11.550   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -41.344 -11.550   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -38.677 -11.550   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -36.009 -11.550   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -34.676 -13.860   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -33.342 -16.170   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -34.676 -18.480   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -32.008 -18.480   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -29.341 -18.480   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -28.007 -16.170   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -26.674 -13.860   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -24.006 -13.860   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -20.005 -11.550   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -18.672  -9.240   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.955  13.447   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.645  12.114   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -45.345 -12.320   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -40.010 -12.320   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -34.676 -12.320   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -34.676 -16.940   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -30.675 -19.250   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -28.007 -14.630   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -22.673 -14.630   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -20.005 -10.010   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -1.334  13.090   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       8.415  13.447   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   75  N   UNK     0      -1.334  11.550   0.000  0.00  0.00           N+0
HETATM   76  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM   77  O   UNK     0      10.725  14.781   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0       0.000  13.860   0.000  0.00  0.00           O-1
HETATM   81  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O-1
HETATM   82  O   UNK     0       7.645  14.781   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0       1.334  13.090   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0       6.668  10.010   0.000  0.00  0.00           O-1
HETATM   86  O   UNK     0       4.565   9.446   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0      -5.541  -0.770   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      -2.461  -0.770   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0      -3.437   2.874   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0      -1.897   0.206   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0       6.105  12.114   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   96  O   UNK     0       4.001  11.550   0.000  0.00  0.00           O+0
HETATM   97  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   98  O   UNK     0      -4.001   0.770   0.000  0.00  0.00           O+0
HETATM   99  P   UNK     0       5.335  10.780   0.000  0.00  0.00           P+0
HETATM  100  P   UNK     0      -4.001  -0.770   0.000  0.00  0.00           P+0
HETATM  101  P   UNK     0      -2.667   1.540   0.000  0.00  0.00           P+0
HETATM  102  H   UNK     0     -38.677 -10.010   0.000  0.00  0.00           H+0
HETATM  103  H   UNK     0     -36.009 -14.630   0.000  0.00  0.00           H+0
HETATM  104  H   UNK     0     -36.009 -19.250   0.000  0.00  0.00           H+0
HETATM  105  H   UNK     0     -28.007 -19.250   0.000  0.00  0.00           H+0
HETATM  106  H   UNK     0     -26.674 -12.320   0.000  0.00  0.00           H+0
HETATM  107  H   UNK     0     -20.005 -14.630   0.000  0.00  0.00           H+0
HETATM  108  H   UNK     0     -18.672  -7.700   0.000  0.00  0.00           H+0
HETATM  109  H   UNK     0     -12.003 -10.010   0.000  0.00  0.00           H+0
HETATM  110  H   UNK     0     -10.669  -3.080   0.000  0.00  0.00           H+0
HETATM  111  H   UNK     0      -4.001  -5.390   0.000  0.00  0.00           H+0
HETATM  112  H   UNK     0       9.185  12.114   0.000  0.00  0.00           H+0
HETATM  113  H   UNK     0      -2.667   7.700   0.000  0.00  0.00           H+0
HETATM  114  H   UNK     0       4.001  10.010   0.000  0.00  0.00           H+0
HETATM  115  H   UNK     0       0.000  12.320   0.000  0.00  0.00           H+0
HETATM  116  H   UNK     0       1.334   5.390   0.000  0.00  0.00           H+0
HETATM  117  H   UNK     0       0.000   7.700   0.000  0.00  0.00           H+0
HETATM  118  H   UNK     0       2.667  12.320   0.000  0.00  0.00           H+0
HETATM  119  H   UNK     0      -1.334   5.390   0.000  0.00  0.00           H+0
HETATM  120  H   UNK     0       1.334  10.010   0.000  0.00  0.00           H+0
HETATM  121  H   UNK     0      -1.334  10.010   0.000  0.00  0.00           H+0
HETATM  122  H   UNK     0       0.000   3.080   0.000  0.00  0.00           H+0
CONECT    1   51                                                            
CONECT    2   51                                                            
CONECT    3   52                                                            
CONECT    4   53                                                            
CONECT    5   54                                                            
CONECT    6   55                                                            
CONECT    7   56                                                            
CONECT    8   57                                                            
CONECT    9   58                                                            
CONECT   10   59                                                            
CONECT   11   60                                                            
CONECT   12   61                                                            
CONECT   13   62                                                            
CONECT   14   63                                                            
CONECT   15   25   26                                                       
CONECT   16   27   28                                                       
CONECT   17   29   30                                                       
CONECT   18   31   32                                                       
CONECT   19   33   34                                                       
CONECT   20   35   36                                                       
CONECT   21   37   38                                                       
CONECT   22   39   40                                                       
CONECT   23   41   42                                                       
CONECT   24   43   44                                                       
CONECT   25   15   51                                                       
CONECT   26   15   52                                                       
CONECT   27   16   52  102                                                  
CONECT   28   16   53                                                       
CONECT   29   17   53  103                                                  
CONECT   30   17   54                                                       
CONECT   31   18   54  104                                                  
CONECT   32   18   55                                                       
CONECT   33   19   55  105                                                  
CONECT   34   19   56                                                       
CONECT   35   20   56  106                                                  
CONECT   36   20   57                                                       
CONECT   37   21   57  107                                                  
CONECT   38   21   58                                                       
CONECT   39   22   58  108                                                  
CONECT   40   22   59                                                       
CONECT   41   23   59  109                                                  
CONECT   42   23   60                                                       
CONECT   43   24   60  110                                                  
CONECT   44   24   61                                                       
CONECT   45   46   61  111                                                  
CONECT   46   45   91                                                       
CONECT   47   64   77                                                       
CONECT   48   65   78                                                       
CONECT   49   66   79                                                       
CONECT   50   64   92                                                       
CONECT   51    1    2   25                                                  
CONECT   52    3   26   27                                                  
CONECT   53    4   28   29                                                  
CONECT   54    5   30   31                                                  
CONECT   55    6   32   33                                                  
CONECT   56    7   34   35                                                  
CONECT   57    8   36   37                                                  
CONECT   58    9   38   39                                                  
CONECT   59   10   40   41                                                  
CONECT   60   11   42   43                                                  
CONECT   61   12   44   45                                                  
CONECT   62   13   75   80                                                  
CONECT   63   14   76   81                                                  
CONECT   64   47   50   82  112                                             
CONECT   65   48   71   94  113                                             
CONECT   66   49   72   93  114                                             
CONECT   67   70   73   75  115                                             
CONECT   68   69   74   76  116                                             
CONECT   69   68   71   83  117                                             
CONECT   70   67   72   84  118                                             
CONECT   71   65   69   95  119                                             
CONECT   72   66   70   96  120                                             
CONECT   73   67   93   95  121                                             
CONECT   74   68   94   97  122                                             
CONECT   75   62   67                                                       
CONECT   76   63   68                                                       
CONECT   77   47                                                            
CONECT   78   48                                                            
CONECT   79   49                                                            
CONECT   80   62                                                            
CONECT   81   63                                                            
CONECT   82   64                                                            
CONECT   83   69                                                            
CONECT   84   70                                                            
CONECT   85   99                                                            
CONECT   86   99                                                            
CONECT   87  100                                                            
CONECT   88  100                                                            
CONECT   89  101                                                            
CONECT   90  101                                                            
CONECT   91   46  100                                                       
CONECT   92   50   99                                                       
CONECT   93   66   73                                                       
CONECT   94   65   74                                                       
CONECT   95   71   73                                                       
CONECT   96   72   99                                                       
CONECT   97   74  101                                                       
CONECT   98  100  101                                                       
CONECT   99   85   86   92   96                                             
CONECT  100   87   88   91   98                                             
CONECT  101   89   90   97   98                                             
CONECT  102   27                                                            
CONECT  103   29                                                            
CONECT  104   31                                                            
CONECT  105   33                                                            
CONECT  106   35                                                            
CONECT  107   37                                                            
CONECT  108   39                                                            
CONECT  109   41                                                            
CONECT  110   43                                                            
CONECT  111   45                                                            
CONECT  112   64                                                            
CONECT  113   65                                                            
CONECT  114   66                                                            
CONECT  115   67                                                            
CONECT  116   68                                                            
CONECT  117   69                                                            
CONECT  118   70                                                            
CONECT  119   71                                                            
CONECT  120   72                                                            
CONECT  121   73                                                            
CONECT  122   74                                                            
MASTER        0    0    0    0    0    0    0    0  122    0  246    0
END

Synonyms

Value	Source
4-O-[(2R)-1-Glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl di-trans,octa-cis-undecaprenyl diphosphate(3-)	ChEBI
4-O-[(2R)-Glycerylphospho]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl di-trans,octa-cis-undecaprenyl diphosphate	ChEBI
4-O-[(2R)-1-Glycerylphosphonato]-N-acetyl-b-D-mannosaminyl-(1->4)-N-acetyl-a-D-glucosaminyl di-trans,octa-cis-undecaprenyl diphosphate(3-)	Generator
4-O-[(2R)-1-Glycerylphosphonato]-N-acetyl-b-D-mannosaminyl-(1->4)-N-acetyl-a-D-glucosaminyl di-trans,octa-cis-undecaprenyl diphosphoric acid(3-)	Generator
4-O-[(2R)-1-Glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl di-trans,octa-cis-undecaprenyl diphosphoric acid(3-)	Generator
4-O-[(2R)-1-Glycerylphosphonato]-N-acetyl-β-D-mannosaminyl-(1->4)-N-acetyl-α-D-glucosaminyl di-trans,octa-cis-undecaprenyl diphosphate(3-)	Generator
4-O-[(2R)-1-Glycerylphosphonato]-N-acetyl-β-D-mannosaminyl-(1->4)-N-acetyl-α-D-glucosaminyl di-trans,octa-cis-undecaprenyl diphosphoric acid(3-)	Generator
4-O-[(2R)-Glycerylphospho]-N-acetyl-b-D-mannosaminyl-(1->4)-N-acetyl-a-D-glucosaminyl di-trans,octa-cis-undecaprenyl diphosphate	Generator
4-O-[(2R)-Glycerylphospho]-N-acetyl-b-D-mannosaminyl-(1->4)-N-acetyl-a-D-glucosaminyl di-trans,octa-cis-undecaprenyl diphosphoric acid	Generator
4-O-[(2R)-Glycerylphospho]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl di-trans,octa-cis-undecaprenyl diphosphoric acid	Generator
4-O-[(2R)-Glycerylphospho]-N-acetyl-β-D-mannosaminyl-(1->4)-N-acetyl-α-D-glucosaminyl di-trans,octa-cis-undecaprenyl diphosphate	Generator
4-O-[(2R)-Glycerylphospho]-N-acetyl-β-D-mannosaminyl-(1->4)-N-acetyl-α-D-glucosaminyl di-trans,octa-cis-undecaprenyl diphosphoric acid	Generator
4-O-[(2R)-1-Glycerylphosphonato]-N-acetyl-b-D-mannosaminyl-(1->4)-N-acetyl-a-D-glucosaminyl undecaprenyl diphosphate(3-)	Generator
4-O-[(2R)-1-Glycerylphosphonato]-N-acetyl-b-D-mannosaminyl-(1->4)-N-acetyl-a-D-glucosaminyl undecaprenyl diphosphoric acid(3-)	Generator
4-O-[(2R)-1-Glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphoric acid(3-)	Generator
4-O-[(2R)-1-Glycerylphosphonato]-N-acetyl-β-D-mannosaminyl-(1->4)-N-acetyl-α-D-glucosaminyl undecaprenyl diphosphate(3-)	Generator
4-O-[(2R)-1-Glycerylphosphonato]-N-acetyl-β-D-mannosaminyl-(1->4)-N-acetyl-α-D-glucosaminyl undecaprenyl diphosphoric acid(3-)	Generator

Molecular Formula

C₇₄H₁₂₂N₂O₂₂P₃

Average Mass

1484.705

Monoisotopic Mass

1483.77185531

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])COP(O)(=O)OP(O)(=O)O[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(OP([O-])(=O)OC[C@]([H])(O)CO)[C@]([H])(O)[C@@]2([H])N=C(C)[O-])[C@]([H])(O)[C@@]1([H])N=C(C)[O-])=C(\C)CCC=C(C)C

InChI Identifier

InChI=1S/C74H125N2O22P3/c1-51(2)25-15-26-52(3)27-16-28-53(4)29-17-30-54(5)31-18-32-55(6)33-19-34-56(7)35-20-36-57(8)37-21-38-58(9)39-22-40-59(10)41-23-42-60(11)43-24-44-61(12)45-46-91-100(87,88)98-101(89,90)97-74-68(76-63(14)81)69(83)71(65(48-78)94-74)95-73-67(75-62(13)80)70(84)72(66(49-79)93-73)96-99(85,86)92-50-64(82)47-77/h25,27,29,31,33,35,37,39,41,43,45,64-74,77-79,82-84H,15-24,26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,75,80)(H,76,81)(H,85,86)(H,87,88)(H,89,90)/p-3/b52-27+,53-29+,54-31-,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-/t64-,65-,66-,67-,68-,69-,70-,71-,72-,73+,74-/m1/s1

InChI Key

VALAJJHDWQFMQN-YLMGTMOPSA-K

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polyprenyl phospho carbohydrates. These are polyprenyl phosphates with a carbohydrate moiety attached to it.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Polyprenols

Direct Parent

Polyprenyl phospho carbohydrates

Alternative Parents

Substituents

Polyterpenoid
Polyprenyl phospho carbohydrate
Bactoprenol diphosphate
Polyprenyl monophosphate
Polyprenyl phosphate skeleton
Hexose phosphate
Disaccharide phosphate
N-acyl-alpha-hexosamine
Disaccharide
Glycosyl compound
O-glycosyl compound
Isoprenoid phosphate
Organic pyrophosphate
Dialkyl phosphate
Monoalkyl phosphate
Alkyl phosphate
Organic phosphoric acid derivative
Oxane
Phosphoric acid ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Carboximidic acid derivative
Carboximidic acid
Acetal
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxygen compound
Primary alcohol
Organic oxide
Organopnictogen compound
Hydrocarbon derivative
Alcohol
Organic anion
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	13.08	ChemAxon
pKa (Strongest Acidic)	1.48	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	380.79 Å²	ChemAxon
Rotatable Bond Count	49	ChemAxon
Refractivity	422.54 m³·mol⁻¹	ChemAxon
Polarizability	157.96 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

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	Firmicutes	3	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

58163523

KEGG Compound ID

Not Available

BioCyc ID

CPD-5802

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

121225528

PDB ID

Not Available

ChEBI ID

132211

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 4-O-[(2R)-glycerylphospho]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl di-trans,octa-cis-undecaprenyl diphosphate (MMDBc0055528)

MOL for #<Metabolite:0x00007fecaf14f8b8>

3D MOL for #<Metabolite:0x00007fecaf14f8b8>

3D SDF for #<Metabolite:0x00007fecaf14f8b8>

3D-SDF for #<Metabolite:0x00007fecaf14f8b8>

PDB for #<Metabolite:0x00007fecaf14f8b8>

3D PDB for #<Metabolite:0x00007fecaf14f8b8>

SMILES for #<Metabolite:0x00007fecaf14f8b8>

INCHI for #<Metabolite:0x00007fecaf14f8b8>

Structure for #<Metabolite:0x00007fecaf14f8b8>

3D Structure for #<Metabolite:0x00007fecaf14f8b8>