MiMeDB: Showing metabocard for N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl di-trans,octa-cis-undecaprenyl diphosphate (MMDBc0056127)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:17:30 UTC

Update Date

2022-08-12 20:09:35 UTC

Metabolite ID

MMDBc0056127

Metabolite Identification

Common Name

N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl di-trans,octa-cis-undecaprenyl diphosphate

Description

manNAc-GlcNAc-PP-undecaprenol, also known as mannac-glcnac-PP-undecaprenol(2-), 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 manNAc-GlcNAc-PP-undecaprenol.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172222172D          

112113  0  0  1  0            999 V2000
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   14.2894   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  76  -1  77  -1
M  END


  Mrv1652306172222172D          

112113  0  0  1  0            999 V2000
   13.5749   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 70111  1  6  0  0  0
 71112  1  1  0  0  0
M  CHG  2  76  -1  77  -1
M  END
> <DATABASE_ID>
MMDBc0056127

> <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])(O)[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/C71H118N2O17P2/c1-49(2)25-15-26-50(3)27-16-28-51(4)29-17-30-52(5)31-18-32-53(6)33-19-34-54(7)35-20-36-55(8)37-21-38-56(9)39-22-40-57(10)41-23-42-58(11)43-24-44-59(12)45-46-85-91(81,82)90-92(83,84)89-71-65(73-61(14)77)68(80)69(63(48-75)87-71)88-70-64(72-60(13)76)67(79)66(78)62(47-74)86-70/h25,27,29,31,33,35,37,39,41,43,45,62-71,74-75,78-80H,15-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-14H3,(H,72,76)(H,73,77)(H,81,82)(H,83,84)/p-2/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t62-,63-,64+,65-,66-,67-,68-,69-,70+,71-/m1/s1

> <INCHI_KEY>
CALMUTCFVFZDOC-BHUBDZAQSA-L

> <FORMULA>
C71H116N2O17P2

> <MOLECULAR_WEIGHT>
1331.655

> <EXACT_MASS>
1330.776021439

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
208

> <JCHEM_AVERAGE_POLARIZABILITY>
144.07639119467478

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-2-{[(2R,3S,4R,5R,6R)-4-hydroxy-6-{[hydroxy({[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]oxy})phosphoryl]oxy})phosphoryl]oxy}-2-(hydroxymethyl)-5-[(1-oxidoethylidene)amino]oxan-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]ethanecarboximidate

> <JCHEM_LOGP>
14.150748054999996

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.16675567565346

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.730155221223805

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6272719187382148

> <JCHEM_POLAR_SURFACE_AREA>
301.97

> <JCHEM_REFRACTIVITY>
396.0555999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-2-{[(2R,3S,4R,5R,6R)-4-hydroxy-6-{[hydroxy([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]oxy)phosphoryl]oxy)phosphoryl]oxy}-2-(hydroxymethyl)-5-[(1-oxidoethylidene)amino]oxan-3-yl]oxy}-6-(hydroxymethyl)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      25.340  22.330   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      26.674  20.020   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.006  15.400   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.339  10.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.672   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      25.340   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      29.341   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      30.675  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.006   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.673  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.006  18.480   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.339  13.860   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.672   9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.673   6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      26.674   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      30.675   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      26.674   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      22.673  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.672  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      24.006  20.020   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.673  17.710   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      21.339  15.400   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      20.005  13.090   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.672  10.780   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      20.005   8.470   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      21.339   6.160   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      24.006   6.160   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      26.674   6.160   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      28.007   3.850   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      30.675   3.850   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      29.341   1.540   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      28.007  -0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      25.340  -0.770   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      22.673  -0.770   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      21.339  -3.080   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      20.005  -5.390   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      25.340  20.790   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      22.673  16.170   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      20.005  11.550   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      20.005   6.930   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      25.340   6.930   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      29.341   4.620   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      29.341   0.000   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      24.006   0.000   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      21.339  -4.620   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   72  N   UNK     0      -4.001  -5.390   0.000  0.00  0.00           N+0
HETATM   73  N   UNK     0       1.334 -11.550   0.000  0.00  0.00           N+0
HETATM   74  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O-1
HETATM   77  O   UNK     0      -1.334 -11.550   0.000  0.00  0.00           O-1
HETATM   78  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0       8.772  -7.906   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0       7.232 -10.574   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0       4.565  -7.906   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0       6.105 -10.574   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0       6.668  -8.470   0.000  0.00  0.00           O+0
HETATM   91  P   UNK     0       8.002  -9.240   0.000  0.00  0.00           P+0
HETATM   92  P   UNK     0       5.335  -9.240   0.000  0.00  0.00           P+0
HETATM   93  H   UNK     0      20.005  16.170   0.000  0.00  0.00           H+0
HETATM   94  H   UNK     0      17.338  11.550   0.000  0.00  0.00           H+0
HETATM   95  H   UNK     0      21.339   4.620   0.000  0.00  0.00           H+0
HETATM   96  H   UNK     0      28.007   6.930   0.000  0.00  0.00           H+0
HETATM   97  H   UNK     0      32.008   4.620   0.000  0.00  0.00           H+0
HETATM   98  H   UNK     0      28.007  -2.310   0.000  0.00  0.00           H+0
HETATM   99  H   UNK     0      21.339   0.000   0.000  0.00  0.00           H+0
HETATM  100  H   UNK     0      20.005  -6.930   0.000  0.00  0.00           H+0
HETATM  101  H   UNK     0      13.337  -4.620   0.000  0.00  0.00           H+0
HETATM  102  H   UNK     0      12.003 -11.550   0.000  0.00  0.00           H+0
HETATM  103  H   UNK     0       0.000  -1.540   0.000  0.00  0.00           H+0
HETATM  104  H   UNK     0       0.000  -6.160   0.000  0.00  0.00           H+0
HETATM  105  H   UNK     0      -4.001  -3.850   0.000  0.00  0.00           H+0
HETATM  106  H   UNK     0       0.000 -10.780   0.000  0.00  0.00           H+0
HETATM  107  H   UNK     0      -2.667  -1.540   0.000  0.00  0.00           H+0
HETATM  108  H   UNK     0      -1.334  -3.850   0.000  0.00  0.00           H+0
HETATM  109  H   UNK     0      -1.334  -8.470   0.000  0.00  0.00           H+0
HETATM  110  H   UNK     0       1.334  -8.470   0.000  0.00  0.00           H+0
HETATM  111  H   UNK     0      -2.667  -6.160   0.000  0.00  0.00           H+0
HETATM  112  H   UNK     0       2.667 -10.780   0.000  0.00  0.00           H+0
CONECT    1   49                                                            
CONECT    2   49                                                            
CONECT    3   50                                                            
CONECT    4   51                                                            
CONECT    5   52                                                            
CONECT    6   53                                                            
CONECT    7   54                                                            
CONECT    8   55                                                            
CONECT    9   56                                                            
CONECT   10   57                                                            
CONECT   11   58                                                            
CONECT   12   59                                                            
CONECT   13   60                                                            
CONECT   14   61                                                            
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   49                                                       
CONECT   26   15   50                                                       
CONECT   27   16   50   93                                                  
CONECT   28   16   51                                                       
CONECT   29   17   51   94                                                  
CONECT   30   17   52                                                       
CONECT   31   18   52   95                                                  
CONECT   32   18   53                                                       
CONECT   33   19   53   96                                                  
CONECT   34   19   54                                                       
CONECT   35   20   54   97                                                  
CONECT   36   20   55                                                       
CONECT   37   21   55   98                                                  
CONECT   38   21   56                                                       
CONECT   39   22   56   99                                                  
CONECT   40   22   57                                                       
CONECT   41   23   57  100                                                  
CONECT   42   23   58                                                       
CONECT   43   24   58  101                                                  
CONECT   44   24   59                                                       
CONECT   45   46   59  102                                                  
CONECT   46   45   85                                                       
CONECT   47   62   74                                                       
CONECT   48   63   75                                                       
CONECT   49    1    2   25                                                  
CONECT   50    3   26   27                                                  
CONECT   51    4   28   29                                                  
CONECT   52    5   30   31                                                  
CONECT   53    6   32   33                                                  
CONECT   54    7   34   35                                                  
CONECT   55    8   36   37                                                  
CONECT   56    9   38   39                                                  
CONECT   57   10   40   41                                                  
CONECT   58   11   42   43                                                  
CONECT   59   12   44   45                                                  
CONECT   60   13   72   76                                                  
CONECT   61   14   73   77                                                  
CONECT   62   47   66   86  103                                             
CONECT   63   48   69   87  104                                             
CONECT   64   67   70   72  105                                             
CONECT   65   68   71   73  106                                             
CONECT   66   62   67   78  107                                             
CONECT   67   64   66   79  108                                             
CONECT   68   65   69   80  109                                             
CONECT   69   63   68   88  110                                             
CONECT   70   64   86   88  111                                             
CONECT   71   65   87   89  112                                             
CONECT   72   60   64                                                       
CONECT   73   61   65                                                       
CONECT   74   47                                                            
CONECT   75   48                                                            
CONECT   76   60                                                            
CONECT   77   61                                                            
CONECT   78   66                                                            
CONECT   79   67                                                            
CONECT   80   68                                                            
CONECT   81   91                                                            
CONECT   82   91                                                            
CONECT   83   92                                                            
CONECT   84   92                                                            
CONECT   85   46   91                                                       
CONECT   86   62   70                                                       
CONECT   87   63   71                                                       
CONECT   88   69   70                                                       
CONECT   89   71   92                                                       
CONECT   90   91   92                                                       
CONECT   91   81   82   85   90                                             
CONECT   92   83   84   89   90                                             
CONECT   93   27                                                            
CONECT   94   29                                                            
CONECT   95   31                                                            
CONECT   96   33                                                            
CONECT   97   35                                                            
CONECT   98   37                                                            
CONECT   99   39                                                            
CONECT  100   41                                                            
CONECT  101   43                                                            
CONECT  102   45                                                            
CONECT  103   62                                                            
CONECT  104   63                                                            
CONECT  105   64                                                            
CONECT  106   65                                                            
CONECT  107   66                                                            
CONECT  108   67                                                            
CONECT  109   68                                                            
CONECT  110   69                                                            
CONECT  111   70                                                            
CONECT  112   71                                                            
MASTER        0    0    0    0    0    0    0    0  112    0  226    0
END

Synonyms

Value	Source
ManNAc-glcnac-PP-undecaprenol(2-)	ChEBI
N-Acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl di-trans,octa-cis-undecaprenyl diphosphate	ChEBI
N-Acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl di-trans,octa-cis-undecaprenyl diphosphate(2-)	ChEBI
N-Acetyl-b-D-mannosaminyl-(1->4)-N-acetyl-a-D-glucosaminyl di-trans,octa-cis-undecaprenyl diphosphate	Generator
N-Acetyl-b-D-mannosaminyl-(1->4)-N-acetyl-a-D-glucosaminyl di-trans,octa-cis-undecaprenyl diphosphoric acid	Generator
N-Acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl di-trans,octa-cis-undecaprenyl diphosphoric acid	Generator
N-Acetyl-β-D-mannosaminyl-(1->4)-N-acetyl-α-D-glucosaminyl di-trans,octa-cis-undecaprenyl diphosphate	Generator
N-Acetyl-β-D-mannosaminyl-(1->4)-N-acetyl-α-D-glucosaminyl di-trans,octa-cis-undecaprenyl diphosphoric acid	Generator
N-Acetyl-b-D-mannosaminyl-(1->4)-N-acetyl-a-D-glucosaminyl di-trans,octa-cis-undecaprenyl diphosphate(2-)	Generator
N-Acetyl-b-D-mannosaminyl-(1->4)-N-acetyl-a-D-glucosaminyl di-trans,octa-cis-undecaprenyl diphosphoric acid(2-)	Generator
N-Acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl di-trans,octa-cis-undecaprenyl diphosphoric acid(2-)	Generator
N-Acetyl-β-D-mannosaminyl-(1->4)-N-acetyl-α-D-glucosaminyl di-trans,octa-cis-undecaprenyl diphosphate(2-)	Generator
N-Acetyl-β-D-mannosaminyl-(1->4)-N-acetyl-α-D-glucosaminyl di-trans,octa-cis-undecaprenyl diphosphoric acid(2-)	Generator

Molecular Formula

C₇₁H₁₁₆N₂O₁₇P₂

Average Mass

1331.655

Monoisotopic Mass

1330.776021439

IUPAC Name

N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-2-{[(2R,3S,4R,5R,6R)-4-hydroxy-6-{[hydroxy({[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]oxy})phosphoryl]oxy})phosphoryl]oxy}-2-(hydroxymethyl)-5-[(1-oxidoethylidene)amino]oxan-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]ethanecarboximidate

Traditional Name

N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-2-{[(2R,3S,4R,5R,6R)-4-hydroxy-6-{[hydroxy([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]oxy)phosphoryl]oxy)phosphoryl]oxy}-2-(hydroxymethyl)-5-[(1-oxidoethylidene)amino]oxan-3-yl]oxy}-6-(hydroxymethyl)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@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[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/C71H118N2O17P2/c1-49(2)25-15-26-50(3)27-16-28-51(4)29-17-30-52(5)31-18-32-53(6)33-19-34-54(7)35-20-36-55(8)37-21-38-56(9)39-22-40-57(10)41-23-42-58(11)43-24-44-59(12)45-46-85-91(81,82)90-92(83,84)89-71-65(73-61(14)77)68(80)69(63(48-75)87-71)88-70-64(72-60(13)76)67(79)66(78)62(47-74)86-70/h25,27,29,31,33,35,37,39,41,43,45,62-71,74-75,78-80H,15-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-14H3,(H,72,76)(H,73,77)(H,81,82)(H,83,84)/p-2/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t62-,63-,64+,65-,66-,67-,68-,69-,70+,71-/m1/s1

InChI Key

CALMUTCFVFZDOC-BHUBDZAQSA-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
Monoalkyl phosphate
Alkyl phosphate
Organic phosphoric acid derivative
Oxane
Phosphoric acid ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Carboximidic acid derivative
Carboximidic acid
Acetal
Organic nitrogen compound
Organooxygen compound
Organonitrogen 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	14.15	ChemAxon
pKa (Strongest Acidic)	1.73	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	301.97 Å²	ChemAxon
Rotatable Bond Count	43	ChemAxon
Refractivity	396.06 m³·mol⁻¹	ChemAxon
Polarizability	144.08 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	10	Human feces; Human ; Human subgingival plaque; Human saliva

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

58163522

KEGG Compound ID

Not Available

BioCyc ID

ACETYL-ETCETERA-GLUCOSAMINYLDIPHOSPHOUND

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

121225527

PDB ID

Not Available

ChEBI ID

132210

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 N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl di-trans,octa-cis-undecaprenyl diphosphate (MMDBc0056127)

MOL for #<Metabolite:0x00007fec9d0c61d8>

3D MOL for #<Metabolite:0x00007fec9d0c61d8>

3D SDF for #<Metabolite:0x00007fec9d0c61d8>

3D-SDF for #<Metabolite:0x00007fec9d0c61d8>

PDB for #<Metabolite:0x00007fec9d0c61d8>

3D PDB for #<Metabolite:0x00007fec9d0c61d8>

SMILES for #<Metabolite:0x00007fec9d0c61d8>

INCHI for #<Metabolite:0x00007fec9d0c61d8>

Structure for #<Metabolite:0x00007fec9d0c61d8>

3D Structure for #<Metabolite:0x00007fec9d0c61d8>