MiMeDB: Showing metabocard for 4-O-[di(2R)-glycerylphospho]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl di-trans,octa-cis-undecaprenyl diphosphate (MMDBc0055530)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 19:58:07 UTC

Update Date

2022-08-12 20:09:24 UTC

Metabolite ID

MMDBc0055530

Metabolite Identification

Common Name

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

Description

CHEBI:133867 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 CHEBI:133867.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172221582D          

132133  0  0  1  0            999 V2000
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M  CHG  4  83  -1  84  -1  89  -1  91  -1
M  END


  Mrv1652306172221582D          

132133  0  0  1  0            999 V2000
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M  CHG  4  83  -1  84  -1  89  -1  91  -1
M  END
> <DATABASE_ID>
MMDBc0055530

> <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)COP([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/C77H132N2O27P4/c1-53(2)25-15-26-54(3)27-16-28-55(4)29-17-30-56(5)31-18-32-57(6)33-19-34-58(7)35-20-36-59(8)37-21-38-60(9)39-22-40-61(10)41-23-42-62(11)43-24-44-63(12)45-46-97-109(93,94)106-110(95,96)105-77-71(79-65(14)84)72(87)74(68(48-81)102-77)103-76-70(78-64(13)83)73(88)75(69(49-82)101-76)104-108(91,92)100-52-67(86)51-99-107(89,90)98-50-66(85)47-80/h25,27,29,31,33,35,37,39,41,43,45,66-77,80-82,85-88H,15-24,26,28,30,32,34,36,38,40,42,44,46-52H2,1-14H3,(H,78,83)(H,79,84)(H,89,90)(H,91,92)(H,93,94)(H,95,96)/p-4/b54-27+,55-29+,56-31-,57-33-,58-35-,59-37-,60-39-,61-41-,62-43-,63-45-/t66-,67-,68-,69-,70+,71-,72-,73-,74-,75-,76+,77-/m1/s1

> <INCHI_KEY>
XTZSKDGCELJMAX-RVJRVLLYSA-J

> <FORMULA>
C77H128N2O27P4

> <MOLECULAR_WEIGHT>
1637.755

> <EXACT_MASS>
1636.767689181

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
238

> <JCHEM_AVERAGE_POLARIZABILITY>
169.0234224786335

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_LOGP>
12.018663529666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8106925957208926

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3360086354942302

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6347662072235583

> <JCHEM_POLAR_SURFACE_AREA>
459.6100000000001

> <JCHEM_REFRACTIVITY>
449.0321999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
55

> <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      16.885  17.448   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      14.575  16.115   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       9.955  13.447   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       7.645  12.114   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -45.345 -12.320   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -40.010 -12.320   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -34.676 -12.320   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -34.676 -16.940   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -30.675 -19.250   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -28.007 -14.630   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -22.673 -14.630   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -20.005 -10.010   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -1.334  13.090   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      16.115  16.115   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       8.415  13.447   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   78  N   UNK     0      -1.334  11.550   0.000  0.00  0.00           N+0
HETATM   79  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM   80  O   UNK     0      18.425  17.448   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0       0.000  13.860   0.000  0.00  0.00           O-1
HETATM   84  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O-1
HETATM   85  O   UNK     0      16.885  14.781   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0       7.645  14.781   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0       1.334  13.090   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0      12.265  13.241   0.000  0.00  0.00           O-1
HETATM   90  O   UNK     0      12.265  16.321   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0       6.668  10.010   0.000  0.00  0.00           O-1
HETATM   92  O   UNK     0       4.565   9.446   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0      -5.541  -0.770   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0      -2.461  -0.770   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0      -3.437   2.874   0.000  0.00  0.00           O+0
HETATM   96  O   UNK     0      -1.897   0.206   0.000  0.00  0.00           O+0
HETATM   97  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   98  O   UNK     0      13.805  14.781   0.000  0.00  0.00           O+0
HETATM   99  O   UNK     0      10.725  14.781   0.000  0.00  0.00           O+0
HETATM  100  O   UNK     0       6.105  12.114   0.000  0.00  0.00           O+0
HETATM  101  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM  102  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM  103  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM  104  O   UNK     0       4.001  11.550   0.000  0.00  0.00           O+0
HETATM  105  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM  106  O   UNK     0      -4.001   0.770   0.000  0.00  0.00           O+0
HETATM  107  P   UNK     0      12.265  14.781   0.000  0.00  0.00           P+0
HETATM  108  P   UNK     0       5.335  10.780   0.000  0.00  0.00           P+0
HETATM  109  P   UNK     0      -4.001  -0.770   0.000  0.00  0.00           P+0
HETATM  110  P   UNK     0      -2.667   1.540   0.000  0.00  0.00           P+0
HETATM  111  H   UNK     0     -38.677 -10.010   0.000  0.00  0.00           H+0
HETATM  112  H   UNK     0     -36.009 -14.630   0.000  0.00  0.00           H+0
HETATM  113  H   UNK     0     -36.009 -19.250   0.000  0.00  0.00           H+0
HETATM  114  H   UNK     0     -28.007 -19.250   0.000  0.00  0.00           H+0
HETATM  115  H   UNK     0     -26.674 -12.320   0.000  0.00  0.00           H+0
HETATM  116  H   UNK     0     -20.005 -14.630   0.000  0.00  0.00           H+0
HETATM  117  H   UNK     0     -18.672  -7.700   0.000  0.00  0.00           H+0
HETATM  118  H   UNK     0     -12.003 -10.010   0.000  0.00  0.00           H+0
HETATM  119  H   UNK     0     -10.669  -3.080   0.000  0.00  0.00           H+0
HETATM  120  H   UNK     0      -4.001  -5.390   0.000  0.00  0.00           H+0
HETATM  121  H   UNK     0      15.345  17.448   0.000  0.00  0.00           H+0
HETATM  122  H   UNK     0       9.185  12.114   0.000  0.00  0.00           H+0
HETATM  123  H   UNK     0      -2.667   7.700   0.000  0.00  0.00           H+0
HETATM  124  H   UNK     0       4.001  10.010   0.000  0.00  0.00           H+0
HETATM  125  H   UNK     0       0.000  12.320   0.000  0.00  0.00           H+0
HETATM  126  H   UNK     0       1.334   5.390   0.000  0.00  0.00           H+0
HETATM  127  H   UNK     0      -0.000   7.700   0.000  0.00  0.00           H+0
HETATM  128  H   UNK     0       2.667  12.320   0.000  0.00  0.00           H+0
HETATM  129  H   UNK     0      -1.334   5.390   0.000  0.00  0.00           H+0
HETATM  130  H   UNK     0       1.334  10.010   0.000  0.00  0.00           H+0
HETATM  131  H   UNK     0      -1.334  10.010   0.000  0.00  0.00           H+0
HETATM  132  H   UNK     0       0.000   3.080   0.000  0.00  0.00           H+0
CONECT    1   53                                                            
CONECT    2   53                                                            
CONECT    3   54                                                            
CONECT    4   55                                                            
CONECT    5   56                                                            
CONECT    6   57                                                            
CONECT    7   58                                                            
CONECT    8   59                                                            
CONECT    9   60                                                            
CONECT   10   61                                                            
CONECT   11   62                                                            
CONECT   12   63                                                            
CONECT   13   64                                                            
CONECT   14   65                                                            
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   53                                                       
CONECT   26   15   54                                                       
CONECT   27   16   54  111                                                  
CONECT   28   16   55                                                       
CONECT   29   17   55  112                                                  
CONECT   30   17   56                                                       
CONECT   31   18   56  113                                                  
CONECT   32   18   57                                                       
CONECT   33   19   57  114                                                  
CONECT   34   19   58                                                       
CONECT   35   20   58  115                                                  
CONECT   36   20   59                                                       
CONECT   37   21   59  116                                                  
CONECT   38   21   60                                                       
CONECT   39   22   60  117                                                  
CONECT   40   22   61                                                       
CONECT   41   23   61  118                                                  
CONECT   42   23   62                                                       
CONECT   43   24   62  119                                                  
CONECT   44   24   63                                                       
CONECT   45   46   63  120                                                  
CONECT   46   45   97                                                       
CONECT   47   66   80                                                       
CONECT   48   68   81                                                       
CONECT   49   69   82                                                       
CONECT   50   66   98                                                       
CONECT   51   67   99                                                       
CONECT   52   67  100                                                       
CONECT   53    1    2   25                                                  
CONECT   54    3   26   27                                                  
CONECT   55    4   28   29                                                  
CONECT   56    5   30   31                                                  
CONECT   57    6   32   33                                                  
CONECT   58    7   34   35                                                  
CONECT   59    8   36   37                                                  
CONECT   60    9   38   39                                                  
CONECT   61   10   40   41                                                  
CONECT   62   11   42   43                                                  
CONECT   63   12   44   45                                                  
CONECT   64   13   78   83                                                  
CONECT   65   14   79   84                                                  
CONECT   66   47   50   85  121                                             
CONECT   67   51   52   86  122                                             
CONECT   68   48   74  102  123                                             
CONECT   69   49   75  101  124                                             
CONECT   70   73   76   78  125                                             
CONECT   71   72   77   79  126                                             
CONECT   72   71   74   87  127                                             
CONECT   73   70   75   88  128                                             
CONECT   74   68   72  103  129                                             
CONECT   75   69   73  104  130                                             
CONECT   76   70  101  103  131                                             
CONECT   77   71  102  105  132                                             
CONECT   78   64   70                                                       
CONECT   79   65   71                                                       
CONECT   80   47                                                            
CONECT   81   48                                                            
CONECT   82   49                                                            
CONECT   83   64                                                            
CONECT   84   65                                                            
CONECT   85   66                                                            
CONECT   86   67                                                            
CONECT   87   72                                                            
CONECT   88   73                                                            
CONECT   89  107                                                            
CONECT   90  107                                                            
CONECT   91  108                                                            
CONECT   92  108                                                            
CONECT   93  109                                                            
CONECT   94  109                                                            
CONECT   95  110                                                            
CONECT   96  110                                                            
CONECT   97   46  109                                                       
CONECT   98   50  107                                                       
CONECT   99   51  107                                                       
CONECT  100   52  108                                                       
CONECT  101   69   76                                                       
CONECT  102   68   77                                                       
CONECT  103   74   76                                                       
CONECT  104   75  108                                                       
CONECT  105   77  110                                                       
CONECT  106  109  110                                                       
CONECT  107   89   90   98   99                                             
CONECT  108   91   92  100  104                                             
CONECT  109   93   94   97  106                                             
CONECT  110   95   96  105  106                                             
CONECT  111   27                                                            
CONECT  112   29                                                            
CONECT  113   31                                                            
CONECT  114   33                                                            
CONECT  115   35                                                            
CONECT  116   37                                                            
CONECT  117   39                                                            
CONECT  118   41                                                            
CONECT  119   43                                                            
CONECT  120   45                                                            
CONECT  121   66                                                            
CONECT  122   67                                                            
CONECT  123   68                                                            
CONECT  124   69                                                            
CONECT  125   70                                                            
CONECT  126   71                                                            
CONECT  127   72                                                            
CONECT  128   73                                                            
CONECT  129   74                                                            
CONECT  130   75                                                            
CONECT  131   76                                                            
CONECT  132   77                                                            
MASTER        0    0    0    0    0    0    0    0  132    0  266    0
END

Synonyms

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

Molecular Formula

C₇₇H₁₂₈N₂O₂₇P₄

Average Mass

1637.755

Monoisotopic Mass

1636.767689181

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)COP([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/C77H132N2O27P4/c1-53(2)25-15-26-54(3)27-16-28-55(4)29-17-30-56(5)31-18-32-57(6)33-19-34-58(7)35-20-36-59(8)37-21-38-60(9)39-22-40-61(10)41-23-42-62(11)43-24-44-63(12)45-46-97-109(93,94)106-110(95,96)105-77-71(79-65(14)84)72(87)74(68(48-81)102-77)103-76-70(78-64(13)83)73(88)75(69(49-82)101-76)104-108(91,92)100-52-67(86)51-99-107(89,90)98-50-66(85)47-80/h25,27,29,31,33,35,37,39,41,43,45,66-77,80-82,85-88H,15-24,26,28,30,32,34,36,38,40,42,44,46-52H2,1-14H3,(H,78,83)(H,79,84)(H,89,90)(H,91,92)(H,93,94)(H,95,96)/p-4/b54-27+,55-29+,56-31-,57-33-,58-35-,59-37-,60-39-,61-41-,62-43-,63-45-/t66-,67-,68-,69-,70+,71-,72-,73-,74-,75-,76+,77-/m1/s1

InChI Key

XTZSKDGCELJMAX-RVJRVLLYSA-J

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
Bactoprenol diphosphate
Polyprenyl phospho carbohydrate
Polyprenyl monophosphate
Polyprenyl phosphate skeleton
Glycerophosphoglycerophosphate
Hexose phosphate
Glycero-3-phospho-1p-glycerol
N-acyl-alpha-hexosamine
Disaccharide phosphate
O-glycosyl compound
Glycosyl compound
Disaccharide
Organic pyrophosphate
Isoprenoid phosphate
Dialkyl phosphate
Alkyl phosphate
Phosphoric acid ester
Oxane
Organic phosphoric acid derivative
Acetamide
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	12.02	ChemAxon
pKa (Strongest Acidic)	1.34	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	459.61 Å²	ChemAxon
Rotatable Bond Count	55	ChemAxon
Refractivity	449.03 m³·mol⁻¹	ChemAxon
Polarizability	169.02 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	1	Human

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

76962812

KEGG Compound ID

Not Available

BioCyc ID

CPD-19301

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

135563650

PDB ID

Not Available

ChEBI ID

133867

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-[di(2R)-glycerylphospho]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl di-trans,octa-cis-undecaprenyl diphosphate (MMDBc0055530)

MOL for #<Metabolite:0x00007fecf052afc8>

3D MOL for #<Metabolite:0x00007fecf052afc8>

3D SDF for #<Metabolite:0x00007fecf052afc8>

3D-SDF for #<Metabolite:0x00007fecf052afc8>

PDB for #<Metabolite:0x00007fecf052afc8>

3D PDB for #<Metabolite:0x00007fecf052afc8>

SMILES for #<Metabolite:0x00007fecf052afc8>

INCHI for #<Metabolite:0x00007fecf052afc8>

Structure for #<Metabolite:0x00007fecf052afc8>

3D Structure for #<Metabolite:0x00007fecf052afc8>