NP-MRD: Showing NP-Card for N-Acetylglucosaminyl-diphosphodolichol (NP0136839)

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Record Information

Version

2.0

Created at

2022-05-12 15:24:59 UTC

Updated at

2022-05-12 15:24:59 UTC

NP-MRD ID

NP0136839

Secondary Accession Numbers

None

Natural Product Identification

Common Name

N-Acetylglucosaminyl-diphosphodolichol

Description

N-Acetylglucosaminyl-diphosphodolichol belongs to the class of organic compounds known as polyprenyl phospho carbohydrates. These are polyprenyl phosphates with a carbohydrate moiety attached to it. N-Acetylglucosaminyl-diphosphodolichol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304202021232D          

103103  0  0  1  0            999 V2000
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   41.1580   -3.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4634   -3.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.4717   -4.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

250250  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304202021232D          

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 70 55  2  0  0  0  0
 71 70  1  0  0  0  0
 72 71  1  0  0  0  0
 73 55  1  0  0  0  0
 74 72  1  0  0  0  0
 75 74  2  0  0  0  0
 76 75  1  0  0  0  0
 77 76  1  0  0  0  0
 78 74  1  0  0  0  0
 79 77  1  0  0  0  0
 81 80  2  0  0  0  0
 82 81  1  0  0  0  0
 83 82  1  0  0  0  0
 84 80  1  0  0  0  0
 85 83  1  0  0  0  0
 87 86  2  0  0  0  0
 88 87  1  0  0  0  0
 89 88  1  0  0  0  0
 90 86  1  0  0  0  0
 80 89  1  0  0  0  0
 92 91  2  0  0  0  0
 93 92  1  0  0  0  0
 94 93  1  0  0  0  0
 95 91  1  0  0  0  0
 86 94  1  0  0  0  0
 96 79  2  0  0  0  0
 97 96  1  0  0  0  0
 98 97  1  0  0  0  0
 99 79  1  0  0  0  0
 91 98  1  0  0  0  0
100 85  2  0  0  0  0
101100  1  0  0  0  0
102101  1  0  0  0  0
103 85  1  0  0  0  0
  2102  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0136839

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCOP(O)(=O)OP(O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C88H147NO12P2/c1-67(2)34-19-35-68(3)36-20-37-69(4)38-21-39-70(5)40-22-41-71(6)42-23-43-72(7)44-24-45-73(8)46-25-47-74(9)48-26-49-75(10)50-27-51-76(11)52-28-53-77(12)54-29-55-78(13)56-30-57-79(14)58-31-59-80(15)60-32-61-81(16)62-33-63-82(17)64-65-98-102(94,95)101-103(96,97)100-88-85(89-83(18)91)87(93)86(92)84(66-90)99-88/h34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,82,84-88,90,92-93H,19-33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63-66H2,1-18H3,(H,89,91)(H,94,95)(H,96,97)/b68-36+,69-38+,70-40+,71-42+,72-44+,73-46+,74-48+,75-50+,76-52+,77-54+,78-56+,79-58+,80-60+,81-62+/t82?,84-,85-,86-,87-,88+/m1/s1

> <INCHI_KEY>
PJOHRMFBCONSHW-HWUFQLITSA-N

> <FORMULA>
C88H147NO12P2

> <MOLECULAR_WEIGHT>
1473.0558

> <EXACT_MASS>
1472.039852197

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
250

> <JCHEM_AVERAGE_POLARIZABILITY>
183.42134995513243

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}[({[(6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E,58E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63-hexadecamethyltetrahexaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62-pentadecaen-1-yl]oxy}(hydroxy)phosphoryl)oxy]phosphinic acid

> <ALOGPS_LOGP>
9.11

> <JCHEM_LOGP>
23.11865403666667

> <ALOGPS_LOGS>
-6.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1917893778247293

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.74469965397006

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5732098341452576

> <JCHEM_POLAR_SURFACE_AREA>
201.30999999999995

> <JCHEM_REFRACTIVITY>
448.7139999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
55

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.83e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy({[(6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E,58E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63-hexadecamethyltetrahexaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62-pentadecaen-1-yl]oxy(hydroxy)phosphoryl}oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-20         0                                  
HETATM    1  C   UNK     0      19.549  -9.748   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.874  -8.964   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.858  -7.424   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       7.364 -17.481   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      12.077 -17.322   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.369 -18.689   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      11.247 -16.024   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       9.831 -18.759   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.709 -16.095   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.000 -17.462   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.122 -20.127   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      12.199 -19.986   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0      13.524 -17.306   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.878 -14.798   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.586 -13.430   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      11.491 -21.354   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.321 -22.651   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.953 -21.424   0.000  0.00  0.00           O+0
HETATM   19  P   UNK     0      14.280 -15.964   0.000  0.00  0.00           P+0
HETATM   20  O   UNK     0      15.622 -16.720   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      15.036 -14.623   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      12.938 -15.208   0.000  0.00  0.00           O+0
HETATM   23  P   UNK     0      12.922 -13.669   0.000  0.00  0.00           P+0
HETATM   24  O   UNK     0      11.382 -13.685   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      14.462 -13.652   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      12.906 -12.129   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      14.231 -11.345   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.214  -9.805   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.540  -9.020   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.524  -7.480   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.882  -9.776   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.207  -8.992   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      90.150  -5.745   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      88.854  -6.576   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      87.486  -5.869   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      86.190  -6.700   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      90.079  -4.206   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      84.822  -5.992   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      95.479  -5.497   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      94.183  -6.328   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      92.815  -5.621   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      91.519  -6.452   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      95.408  -3.959   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      96.848  -6.204   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      83.525  -6.823   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      82.157  -6.116   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      80.861  -6.947   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      84.750  -4.454   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      79.493  -6.240   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      63.506  -6.983   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      62.209  -7.814   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      60.841  -7.107   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      59.545  -7.938   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      63.434  -5.445   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      58.177  -7.230   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      68.835  -6.735   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      67.538  -7.566   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      66.170  -6.859   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      64.874  -7.690   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      68.763  -5.197   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      74.164  -6.488   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      72.867  -7.319   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      71.499  -6.611   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      70.203  -7.442   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      74.092  -4.949   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      78.196  -7.071   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      76.828  -6.364   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      75.532  -7.195   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      79.421  -4.702   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      56.881  -8.062   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      55.513  -7.354   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      54.216  -8.185   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      58.106  -5.692   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      52.848  -7.478   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      51.552  -8.309   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      50.183  -7.602   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      48.887  -8.433   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      52.776  -5.940   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      47.519  -7.726   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      31.532  -8.469   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      30.236  -9.300   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      28.868  -8.592   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      27.571  -9.423   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      31.461  -6.930   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      26.203  -8.716   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      36.861  -8.221   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      35.564  -9.052   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      34.197  -8.345   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      32.900  -9.176   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      36.790  -6.682   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      42.190  -7.973   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      40.894  -8.804   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      39.526  -8.097   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      38.229  -8.928   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      42.119  -6.435   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      46.223  -8.557   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      44.855  -7.849   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0      43.558  -8.681   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0      47.447  -6.187   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0      24.907  -9.547   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0      23.539  -8.840   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0      22.242  -9.671   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0      26.132  -7.178   0.000  0.00  0.00           C+0
CONECT    1    2   32                                                       
CONECT    2    1    3  102                                                  
CONECT    3    2                                                            
CONECT    4   10                                                            
CONECT    5    6    7   13                                                  
CONECT    6    5    8   12                                                  
CONECT    7    5    9                                                       
CONECT    8    6   10   11                                                  
CONECT    9    7   10   14                                                  
CONECT   10    8    9    4                                                  
CONECT   11    8                                                            
CONECT   12    6   16                                                       
CONECT   13    5   19                                                       
CONECT   14    9   15                                                       
CONECT   15   14                                                            
CONECT   16   12   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   20   21   22   13                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19   23                                                       
CONECT   23   24   25   26   22                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31    1                                                       
CONECT   33   34   37   42                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   38                                                       
CONECT   37   33                                                            
CONECT   38   36   45   48                                                  
CONECT   39   40   43   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   33                                                       
CONECT   43   39                                                            
CONECT   44   39                                                            
CONECT   45   38   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   49                                                       
CONECT   48   38                                                            
CONECT   49   47   66   69                                                  
CONECT   50   51   54   59                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   55                                                       
CONECT   54   50                                                            
CONECT   55   53   70   73                                                  
CONECT   56   57   60   64                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   50                                                       
CONECT   60   56                                                            
CONECT   61   62   65   68                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   56                                                       
CONECT   65   61                                                            
CONECT   66   49   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   61                                                       
CONECT   69   49                                                            
CONECT   70   55   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   74                                                       
CONECT   73   55                                                            
CONECT   74   72   75   78                                                  
CONECT   75   74   76                                                       
CONECT   76   75   77                                                       
CONECT   77   76   79                                                       
CONECT   78   74                                                            
CONECT   79   77   96   99                                                  
CONECT   80   81   84   89                                                  
CONECT   81   80   82                                                       
CONECT   82   81   83                                                       
CONECT   83   82   85                                                       
CONECT   84   80                                                            
CONECT   85   83  100  103                                                  
CONECT   86   87   90   94                                                  
CONECT   87   86   88                                                       
CONECT   88   87   89                                                       
CONECT   89   88   80                                                       
CONECT   90   86                                                            
CONECT   91   92   95   98                                                  
CONECT   92   91   93                                                       
CONECT   93   92   94                                                       
CONECT   94   93   86                                                       
CONECT   95   91                                                            
CONECT   96   79   97                                                       
CONECT   97   96   98                                                       
CONECT   98   97   91                                                       
CONECT   99   79                                                            
CONECT  100   85  101                                                       
CONECT  101  100  102                                                       
CONECT  102  101    2                                                       
CONECT  103   85                                                            
MASTER        0    0    0    0    0    0    0    0  103    0  206    0
END

View in JSmol

Synonyms

Value	Source
N-Acetyl-D-glucosaminyldiphosphodolichol	HMDB
N-[(2S,3R,4R,5S,6R)-2-({[({[(6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E,58E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63-hexadecamethyltetrahexaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62-pentadecaen-1-yl]oxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidate	Generator

Chemical Formula

C₈₈H₁₄₇NO₁₂P₂

Average Mass

1473.0558 Da

Monoisotopic Mass

1472.03985 Da

IUPAC Name

{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}[({[(6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E,58E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63-hexadecamethyltetrahexaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62-pentadecaen-1-yl]oxy}(hydroxy)phosphoryl)oxy]phosphinic acid

Traditional Name

[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy({[(6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E,58E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63-hexadecamethyltetrahexaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62-pentadecaen-1-yl]oxy(hydroxy)phosphoryl}oxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

CC(CCOP(O)(=O)OP(O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C

InChI Identifier

InChI=1S/C88H147NO12P2/c1-67(2)34-19-35-68(3)36-20-37-69(4)38-21-39-70(5)40-22-41-71(6)42-23-43-72(7)44-24-45-73(8)46-25-47-74(9)48-26-49-75(10)50-27-51-76(11)52-28-53-77(12)54-29-55-78(13)56-30-57-79(14)58-31-59-80(15)60-32-61-81(16)62-33-63-82(17)64-65-98-102(94,95)101-103(96,97)100-88-85(89-83(18)91)87(93)86(92)84(66-90)99-88/h34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,82,84-88,90,92-93H,19-33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63-66H2,1-18H3,(H,89,91)(H,94,95)(H,96,97)/b68-36+,69-38+,70-40+,71-42+,72-44+,73-46+,74-48+,75-50+,76-52+,77-54+,78-56+,79-58+,80-60+,81-62+/t82?,84-,85-,86-,87-,88+/m1/s1

InChI Key

PJOHRMFBCONSHW-HWUFQLITSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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
Dolichyl diphosphate
Polyprenyl monophosphate
Polyprenyl phosphate skeleton
N-acyl-alpha-hexosamine
Hexose monosaccharide
Monosaccharide phosphate
Organic pyrophosphate
Monoalkyl phosphate
Monosaccharide
Organic phosphoric acid derivative
Oxane
Phosphoric acid ester
Alkyl phosphate
Acetamide
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organic oxide
Organonitrogen compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Primary alcohol
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	9.11	ALOGPS
logP	23.12	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	1.74	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	201.31 Å²	ChemAxon
Rotatable Bond Count	55	ChemAxon
Refractivity	448.71 m³·mol⁻¹	ChemAxon
Polarizability	183.42 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0012264

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53481397

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for N-Acetylglucosaminyl-diphosphodolichol (NP0136839)

MOL for NP0136839 (N-Acetylglucosaminyl-diphosphodolichol)

3D MOL for NP0136839 (N-Acetylglucosaminyl-diphosphodolichol)

3D SDF for NP0136839 (N-Acetylglucosaminyl-diphosphodolichol)

3D-SDF for NP0136839 (N-Acetylglucosaminyl-diphosphodolichol)

PDB for NP0136839 (N-Acetylglucosaminyl-diphosphodolichol)

3D PDB for NP0136839 (N-Acetylglucosaminyl-diphosphodolichol)

SMILES for NP0136839 (N-Acetylglucosaminyl-diphosphodolichol)

INCHI for NP0136839 (N-Acetylglucosaminyl-diphosphodolichol)

Structure for NP0136839 (N-Acetylglucosaminyl-diphosphodolichol)

3D Structure for NP0136839 (N-Acetylglucosaminyl-diphosphodolichol)