MiMeDB: Showing metabocard for beta-D-Glc-(1->3)-alpha-D-GlcNAc-di-trans,octa-cis-undecaprenyl diphosphate (MMDBc0055756)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:04:24 UTC

Update Date

2022-08-12 20:09:27 UTC

Metabolite ID

MMDBc0055756

Metabolite Identification

Common Name

beta-D-Glc-(1->3)-alpha-D-GlcNAc-di-trans,octa-cis-undecaprenyl diphosphate

Description

beta-D-Glc-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol(2-), also known as b-D-GLC-(1->3)-a-D-glcnac-di-trans,octa-cis-undecaprenyl diphosphoric acid, 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 beta-D-Glc-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol(2-).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172222042D          

109110  0  0  1  0            999 V2000
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   25.7210  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  73  -1  78  -1
M  END


  Mrv1652306172222042D          

109110  0  0  1  0            999 V2000
   26.4354  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.7197  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  73  -1  78  -1
M  END
> <DATABASE_ID>
MMDBc0055756

> <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@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]1([H])N=C(C)[O-])=C(\C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)67(64(75)61(47-72)83-68)85-69-66(77)65(76)63(74)60(46-71)84-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-2/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63-,64-,65+,66-,67-,68-,69+/m1/s1

> <INCHI_KEY>
WZXSCLOEBAZOTJ-RDRPKIEGSA-L

> <FORMULA>
C69H113NO17P2

> <MOLECULAR_WEIGHT>
1290.602

> <EXACT_MASS>
1289.749472338

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
202

> <JCHEM_AVERAGE_POLARIZABILITY>
140.29429512482844

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R,3R,4R,5S,6R)-5-hydroxy-2-{[hydroxy({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl phosphono]oxy})phosphoryl]oxy}-6-(hydroxymethyl)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]ethanecarboximidate

> <JCHEM_LOGP>
13.619179121666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1685809438767225

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7302245653670063

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377571140795

> <JCHEM_POLAR_SURFACE_AREA>
289.61

> <JCHEM_REFRACTIVITY>
372.7605999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R,3R,4R,5S,6R)-5-hydroxy-2-{[hydroxy([(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl phosphono]oxy)phosphoryl]oxy}-6-(hydroxymethyl)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]ethanecarboximidate

> <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      49.346 -25.410   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      48.012 -27.720   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      42.678 -27.720   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      36.009 -25.410   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      38.677 -30.030   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      33.342 -34.650   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      34.676 -27.720   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      28.007 -30.030   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      26.674 -23.100   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.005 -25.410   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.672 -18.480   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003 -20.790   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      45.345 -26.180   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      40.010 -26.180   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      36.009 -28.490   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      36.009 -33.110   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      32.008 -30.800   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      30.675 -28.490   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      26.674 -26.180   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      22.673 -23.870   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.672 -21.560   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.670 -19.250   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      46.679 -25.410   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      44.011 -25.410   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      41.344 -25.410   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      38.677 -25.410   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      37.343 -27.720   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      36.009 -30.030   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      37.343 -32.340   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      34.676 -32.340   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      32.008 -32.340   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      33.342 -30.030   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      32.008 -27.720   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      29.341 -27.720   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      26.674 -27.720   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      25.340 -25.410   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      24.006 -23.100   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      21.339 -23.100   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      18.672 -23.100   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      17.338 -20.790   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      16.004 -18.480   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.337 -18.480   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.669 -18.480   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      48.012 -26.180   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      42.678 -26.180   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      37.343 -26.180   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      37.343 -30.800   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      33.342 -33.110   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      33.342 -28.490   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      28.007 -28.490   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      25.340 -23.870   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      20.005 -23.870   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      17.338 -19.250   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      12.003 -19.250   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   70  N   UNK     0       4.001 -10.010   0.000  0.00  0.00           N+0
HETATM   71  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       5.335 -12.320   0.000  0.00  0.00           O-1
HETATM   74  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      10.876 -14.630   0.000  0.00  0.00           O-1
HETATM   79  O   UNK     0       7.796 -14.630   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0       8.772 -10.986   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0       7.232 -13.654   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0       9.336 -16.170   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0       6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0       9.336 -13.090   0.000  0.00  0.00           O+0
HETATM   88  P   UNK     0       9.336 -14.630   0.000  0.00  0.00           P+0
HETATM   89  P   UNK     0       8.002 -12.320   0.000  0.00  0.00           P+0
HETATM   90  H   UNK     0      41.344 -23.870   0.000  0.00  0.00           H+0
HETATM   91  H   UNK     0      38.677 -28.490   0.000  0.00  0.00           H+0
HETATM   92  H   UNK     0      38.677 -33.110   0.000  0.00  0.00           H+0
HETATM   93  H   UNK     0      30.675 -33.110   0.000  0.00  0.00           H+0
HETATM   94  H   UNK     0      32.008 -26.180   0.000  0.00  0.00           H+0
HETATM   95  H   UNK     0      25.340 -28.490   0.000  0.00  0.00           H+0
HETATM   96  H   UNK     0      24.006 -21.560   0.000  0.00  0.00           H+0
HETATM   97  H   UNK     0      17.338 -23.870   0.000  0.00  0.00           H+0
HETATM   98  H   UNK     0      16.004 -16.940   0.000  0.00  0.00           H+0
HETATM   99  H   UNK     0       9.336 -19.250   0.000  0.00  0.00           H+0
HETATM  100  H   UNK     0       5.335  -1.540   0.000  0.00  0.00           H+0
HETATM  101  H   UNK     0       8.002  -6.160   0.000  0.00  0.00           H+0
HETATM  102  H   UNK     0       4.001  -8.470   0.000  0.00  0.00           H+0
HETATM  103  H   UNK     0       2.667  -1.540   0.000  0.00  0.00           H+0
HETATM  104  H   UNK     0       5.335  -6.160   0.000  0.00  0.00           H+0
HETATM  105  H   UNK     0       1.334  -3.850   0.000  0.00  0.00           H+0
HETATM  106  H   UNK     0       4.001  -3.850   0.000  0.00  0.00           H+0
HETATM  107  H   UNK     0       6.668  -8.470   0.000  0.00  0.00           H+0
HETATM  108  H   UNK     0       5.335 -10.780   0.000  0.00  0.00           H+0
HETATM  109  H   UNK     0       2.667  -6.160   0.000  0.00  0.00           H+0
CONECT    1   48                                                            
CONECT    2   48                                                            
CONECT    3   49                                                            
CONECT    4   50                                                            
CONECT    5   51                                                            
CONECT    6   52                                                            
CONECT    7   53                                                            
CONECT    8   54                                                            
CONECT    9   55                                                            
CONECT   10   56                                                            
CONECT   11   57                                                            
CONECT   12   58                                                            
CONECT   13   59                                                            
CONECT   14   24   25                                                       
CONECT   15   26   27                                                       
CONECT   16   28   29                                                       
CONECT   17   30   31                                                       
CONECT   18   32   33                                                       
CONECT   19   34   35                                                       
CONECT   20   36   37                                                       
CONECT   21   38   39                                                       
CONECT   22   40   41                                                       
CONECT   23   42   43                                                       
CONECT   24   14   48                                                       
CONECT   25   14   49                                                       
CONECT   26   15   49   90                                                  
CONECT   27   15   50                                                       
CONECT   28   16   50   91                                                  
CONECT   29   16   51                                                       
CONECT   30   17   51   92                                                  
CONECT   31   17   52                                                       
CONECT   32   18   52   93                                                  
CONECT   33   18   53                                                       
CONECT   34   19   53   94                                                  
CONECT   35   19   54                                                       
CONECT   36   20   54   95                                                  
CONECT   37   20   55                                                       
CONECT   38   21   55   96                                                  
CONECT   39   21   56                                                       
CONECT   40   22   56   97                                                  
CONECT   41   22   57                                                       
CONECT   42   23   57   98                                                  
CONECT   43   23   58                                                       
CONECT   44   45   58   99                                                  
CONECT   45   44   82                                                       
CONECT   46   60   71                                                       
CONECT   47   61   72                                                       
CONECT   48    1    2   24                                                  
CONECT   49    3   25   26                                                  
CONECT   50    4   27   28                                                  
CONECT   51    5   29   30                                                  
CONECT   52    6   31   32                                                  
CONECT   53    7   33   34                                                  
CONECT   54    8   35   36                                                  
CONECT   55    9   37   38                                                  
CONECT   56   10   39   40                                                  
CONECT   57   11   41   42                                                  
CONECT   58   12   43   44                                                  
CONECT   59   13   70   73                                                  
CONECT   60   46   63   84  100                                             
CONECT   61   47   64   83  101                                             
CONECT   62   67   68   70  102                                             
CONECT   63   60   65   74  103                                             
CONECT   64   61   67   75  104                                             
CONECT   65   63   66   76  105                                             
CONECT   66   65   69   77  106                                             
CONECT   67   62   64   85  107                                             
CONECT   68   62   83   86  108                                             
CONECT   69   66   84   85  109                                             
CONECT   70   59   62                                                       
CONECT   71   46                                                            
CONECT   72   47                                                            
CONECT   73   59                                                            
CONECT   74   63                                                            
CONECT   75   64                                                            
CONECT   76   65                                                            
CONECT   77   66                                                            
CONECT   78   88                                                            
CONECT   79   88                                                            
CONECT   80   89                                                            
CONECT   81   89                                                            
CONECT   82   45   88                                                       
CONECT   83   61   68                                                       
CONECT   84   60   69                                                       
CONECT   85   67   69                                                       
CONECT   86   68   89                                                       
CONECT   87   88   89                                                       
CONECT   88   78   79   82   87                                             
CONECT   89   80   81   86   87                                             
CONECT   90   26                                                            
CONECT   91   28                                                            
CONECT   92   30                                                            
CONECT   93   32                                                            
CONECT   94   34                                                            
CONECT   95   36                                                            
CONECT   96   38                                                            
CONECT   97   40                                                            
CONECT   98   42                                                            
CONECT   99   44                                                            
CONECT  100   60                                                            
CONECT  101   61                                                            
CONECT  102   62                                                            
CONECT  103   63                                                            
CONECT  104   64                                                            
CONECT  105   65                                                            
CONECT  106   66                                                            
CONECT  107   67                                                            
CONECT  108   68                                                            
CONECT  109   69                                                            
MASTER        0    0    0    0    0    0    0    0  109    0  220    0
END

Synonyms

Value	Source
beta-D-GLC-(1->3)-alpha-D-glcnac-di-trans,octa-cis-undecaprenyl diphosphate	ChEBI
beta-D-GLC-(1->3)-alpha-D-glcnac-diphospho-ditrans,polycis-undecaprenol(2-)	ChEBI
b-D-GLC-(1->3)-a-D-glcnac-di-trans,octa-cis-undecaprenyl diphosphate	Generator
b-D-GLC-(1->3)-a-D-glcnac-di-trans,octa-cis-undecaprenyl diphosphoric acid	Generator
beta-D-GLC-(1->3)-alpha-D-glcnac-di-trans,octa-cis-undecaprenyl diphosphoric acid	Generator
Β-D-GLC-(1->3)-α-D-glcnac-di-trans,octa-cis-undecaprenyl diphosphate	Generator
Β-D-GLC-(1->3)-α-D-glcnac-di-trans,octa-cis-undecaprenyl diphosphoric acid	Generator
b-D-GLC-(1->3)-a-D-glcnac-diphospho-ditrans,polycis-undecaprenol(2-)	Generator
Β-D-GLC-(1->3)-α-D-glcnac-diphospho-ditrans,polycis-undecaprenol(2-)	Generator
b-D-GLC-(1->3)-a-D-glcnac-diphospho-ditrans,octacis-undecaprenol(2-)	Generator
Β-D-GLC-(1->3)-α-D-glcnac-diphospho-ditrans,octacis-undecaprenol(2-)	Generator

Molecular Formula

C₆₉H₁₁₃NO₁₇P₂

Average Mass

1290.602

Monoisotopic Mass

1289.749472338

IUPAC Name

N-[(2R,3R,4R,5S,6R)-5-hydroxy-2-{[hydroxy({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl phosphono]oxy})phosphoryl]oxy}-6-(hydroxymethyl)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]ethanecarboximidate

Traditional Name

N-[(2R,3R,4R,5S,6R)-5-hydroxy-2-{[hydroxy([(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl phosphono]oxy)phosphoryl]oxy}-6-(hydroxymethyl)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]ethanecarboximidate

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@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]1([H])N=C(C)[O-])=C(\C)CCC=C(C)C

InChI Identifier

InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)67(64(75)61(47-72)83-68)85-69-66(77)65(76)63(74)60(46-71)84-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-2/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63-,64-,65+,66-,67-,68-,69+/m1/s1

InChI Key

WZXSCLOEBAZOTJ-RDRPKIEGSA-L

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
Disaccharide phosphate
N-acyl-alpha-hexosamine
Disaccharide
Glycosyl compound
O-glycosyl compound
Isoprenoid phosphate
Organic pyrophosphate
Alkyl phosphate
Organic phosphoric acid derivative
Oxane
Phosphoric acid ester
Acetamide
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Oxacycle
Polyol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Primary alcohol
Carbonyl group
Alcohol
Organonitrogen compound
Organooxygen compound
Organic anion
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

organophosphate oxoanion (CHEBI:73986 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	13.62	ChemAxon
pKa (Strongest Acidic)	1.73	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	289.61 Å²	ChemAxon
Rotatable Bond Count	42	ChemAxon
Refractivity	372.76 m³·mol⁻¹	ChemAxon
Polarizability	140.29 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	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool

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

29368127

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71581119

PDB ID

Not Available

ChEBI ID

73986

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 beta-D-Glc-(1->3)-alpha-D-GlcNAc-di-trans,octa-cis-undecaprenyl diphosphate (MMDBc0055756)

MOL for #<Metabolite:0x00007fecf060f538>

3D MOL for #<Metabolite:0x00007fecf060f538>

3D SDF for #<Metabolite:0x00007fecf060f538>

3D-SDF for #<Metabolite:0x00007fecf060f538>

PDB for #<Metabolite:0x00007fecf060f538>

3D PDB for #<Metabolite:0x00007fecf060f538>

SMILES for #<Metabolite:0x00007fecf060f538>

INCHI for #<Metabolite:0x00007fecf060f538>

Structure for #<Metabolite:0x00007fecf060f538>

3D Structure for #<Metabolite:0x00007fecf060f538>