NP-MRD: Showing NP-Card for (N-Acetylglucosaminyl)2-diphosphodolichol (NP0091934)

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Record Information

Version

2.0

Created at

2022-05-11 18:52:28 UTC

Updated at

2022-05-11 18:52:28 UTC

NP-MRD ID

NP0091934

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(N-Acetylglucosaminyl)2-diphosphodolichol

Description

(N-Acetylglucosaminyl)2-diphosphodolichol, also known as chitobiosyldiphosphodolichol, 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)2-diphosphodolichol is an extremely weak basic (essentially neutral) compound (based on its pKa) (N-Acetylglucosaminyl)2-diphosphodolichol exists in all eukaryotes, ranging from yeast to humans. The dolichyl-diphosphooligosaccharide biosynthesis pathway is of particular interest in humans, because defects in the glycosyltransferases involved lead to congenital disorders of glycosylation. Humanization is necessary because N-glycosylation in yeast is of the high-mannose type, which would create a shorter glycoprotein half-life in humans.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241203462D          

117118  0  0  1  0            999 V2000
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  2  1  2  0  0  0  0
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  5  4  1  0  0  0  0
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  9  7  1  0  0  0  0
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  8 17  1  1  0  0  0
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  9 19  1  6  0  0  0
  7 20  1  1  0  0  0
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M  END

     RDKit          3D

277278  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 02241203462D          

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M  END
> <DATABASE_ID>
NP0091934

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C96H160N2O17P2/c1-69(2)35-20-36-70(3)37-21-38-71(4)39-22-40-72(5)41-23-42-73(6)43-24-44-74(7)45-25-46-75(8)47-26-48-76(9)49-27-50-77(10)51-28-52-78(11)53-29-54-79(12)55-30-56-80(13)57-31-58-81(14)59-32-60-82(15)61-33-62-83(16)63-34-64-84(17)65-66-110-116(106,107)115-117(108,109)114-96-90(98-86(19)102)93(105)94(88(68-100)112-96)113-95-89(97-85(18)101)92(104)91(103)87(67-99)111-95/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,84,87-96,99-100,103-105H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-68H2,1-19H3,(H,97,101)(H,98,102)(H,106,107)(H,108,109)/b70-37+,71-39+,72-41+,73-43+,74-45+,75-47+,76-49+,77-51+,78-53+,79-55+,80-57+,81-59+,82-61+,83-63+/t84?,87-,88-,89-,90-,91-,92-,93-,94-,95+,96+/m1/s1

> <INCHI_KEY>
AGKFOAYTTMSUFA-AYIKJQCISA-N

> <FORMULA>
C96H160N2O17P2

> <MOLECULAR_WEIGHT>
1676.2483

> <EXACT_MASS>
1675.119224728

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
203.06692308115407

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,4R,5S,6R)-3-acetamido-5-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-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>
8.40

> <JCHEM_LOGP>
21.05978319733334

> <ALOGPS_LOGS>
-6.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1717817375107944

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7444953208041847

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9813431279973566

> <JCHEM_POLAR_SURFACE_AREA>
289.33

> <JCHEM_REFRACTIVITY>
492.22859999999986

> <JCHEM_ROTATABLE_BOND_COUNT>
59

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.01e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5S,6R)-3-acetamido-5-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-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                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      19.530 -28.599   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.856 -27.815   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.839 -26.275   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.807 -36.404   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.100 -37.772   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.975 -35.107   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.561 -37.843   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.437 -35.179   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.730 -36.547   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.345 -36.332   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      12.059 -36.173   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.350 -37.540   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      11.228 -34.875   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       9.812 -37.611   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.690 -34.946   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.982 -36.314   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.606 -33.883   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.313 -32.515   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       1.192 -36.619   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.855 -39.212   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0       5.931 -39.068   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0       9.104 -38.978   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      12.181 -38.837   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0      13.506 -36.157   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.860 -33.649   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.568 -32.282   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.224 -40.436   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.055 -41.733   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.686 -40.508   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      11.473 -40.205   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.303 -41.502   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       9.934 -40.275   0.000  0.00  0.00           O+0
HETATM   33  P   UNK     0      14.262 -34.815   0.000  0.00  0.00           P+0
HETATM   34  O   UNK     0      15.603 -35.571   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      15.017 -33.474   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      12.920 -34.060   0.000  0.00  0.00           O+0
HETATM   37  P   UNK     0      12.903 -32.520   0.000  0.00  0.00           P+0
HETATM   38  O   UNK     0      11.364 -32.536   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      14.443 -32.503   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      12.887 -30.980   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      14.212 -30.196   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      14.196 -28.656   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      15.521 -27.872   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      15.505 -26.332   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      16.863 -28.627   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      18.189 -27.843   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      90.132 -24.596   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      88.835 -25.427   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      87.468 -24.720   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      86.171 -25.551   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      90.061 -23.057   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      84.803 -24.843   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      95.461 -24.348   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      94.164 -25.179   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      92.796 -24.472   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      91.500 -25.303   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      95.389 -22.810   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      96.829 -25.055   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      83.507 -25.675   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      82.139 -24.967   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      80.842 -25.798   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      84.732 -23.305   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      79.474 -25.091   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      63.487 -25.834   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      62.191 -26.665   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      60.823 -25.958   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      59.526 -26.789   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      63.416 -24.295   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      58.158 -26.081   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      68.816 -25.586   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      67.520 -26.417   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      66.152 -25.710   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      64.855 -26.541   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      68.745 -24.048   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      74.145 -25.339   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      72.849 -26.170   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      71.481 -25.462   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      70.184 -26.293   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      74.074 -23.800   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      78.178 -25.922   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      76.810 -25.215   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      75.513 -26.046   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      79.403 -23.553   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      56.862 -26.912   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      55.494 -26.205   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      54.197 -27.036   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      58.087 -24.543   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      52.829 -26.329   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      51.533 -27.160   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      50.165 -26.453   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      48.868 -27.284   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      52.758 -24.791   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      47.501 -26.577   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      31.514 -27.320   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      30.217 -28.151   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      28.849 -27.443   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      27.553 -28.274   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0      31.442 -25.781   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0      26.185 -27.567   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0      36.843 -27.072   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0      35.546 -27.903   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0      34.178 -27.196   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0      32.882 -28.027   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0      36.771 -25.534   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0      42.172 -26.824   0.000  0.00  0.00           C+0
HETATM  106  C   UNK     0      40.875 -27.655   0.000  0.00  0.00           C+0
HETATM  107  C   UNK     0      39.507 -26.948   0.000  0.00  0.00           C+0
HETATM  108  C   UNK     0      38.211 -27.779   0.000  0.00  0.00           C+0
HETATM  109  C   UNK     0      42.100 -25.286   0.000  0.00  0.00           C+0
HETATM  110  C   UNK     0      46.204 -27.408   0.000  0.00  0.00           C+0
HETATM  111  C   UNK     0      44.836 -26.700   0.000  0.00  0.00           C+0
HETATM  112  C   UNK     0      43.539 -27.532   0.000  0.00  0.00           C+0
HETATM  113  C   UNK     0      47.429 -25.038   0.000  0.00  0.00           C+0
HETATM  114  C   UNK     0      24.888 -28.398   0.000  0.00  0.00           C+0
HETATM  115  C   UNK     0      23.520 -27.691   0.000  0.00  0.00           C+0
HETATM  116  C   UNK     0      22.224 -28.522   0.000  0.00  0.00           C+0
HETATM  117  C   UNK     0      26.113 -26.029   0.000  0.00  0.00           C+0
CONECT    1    2   46                                                       
CONECT    2    1    3  116                                                  
CONECT    3    2                                                            
CONECT    4    5    6   10                                                  
CONECT    5    4    7   21                                                  
CONECT    6    4    8                                                       
CONECT    7    5    9   20                                                  
CONECT    8    6    9   17                                                  
CONECT    9    7    8   19                                                  
CONECT   10    4   16                                                       
CONECT   11   12   13   24                                                  
CONECT   12   11   14   23                                                  
CONECT   13   11   15                                                       
CONECT   14   12   16   22                                                  
CONECT   15   13   16   25                                                  
CONECT   16   14   15   10                                                  
CONECT   17    8   18                                                       
CONECT   18   17                                                            
CONECT   19    9                                                            
CONECT   20    7                                                            
CONECT   21    5   27                                                       
CONECT   22   14                                                            
CONECT   23   12   30                                                       
CONECT   24   11   33                                                       
CONECT   25   15   26                                                       
CONECT   26   25                                                            
CONECT   27   21   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   23   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   34   35   36   24                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33   37                                                       
CONECT   37   38   39   40   36                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45    1                                                       
CONECT   47   48   51   56                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   52                                                       
CONECT   51   47                                                            
CONECT   52   50   59   62                                                  
CONECT   53   54   57   58                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   47                                                       
CONECT   57   53                                                            
CONECT   58   53                                                            
CONECT   59   52   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   63                                                       
CONECT   62   52                                                            
CONECT   63   61   80   83                                                  
CONECT   64   65   68   73                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   69                                                       
CONECT   68   64                                                            
CONECT   69   67   84   87                                                  
CONECT   70   71   74   78                                                  
CONECT   71   70   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   64                                                       
CONECT   74   70                                                            
CONECT   75   76   79   82                                                  
CONECT   76   75   77                                                       
CONECT   77   76   78                                                       
CONECT   78   77   70                                                       
CONECT   79   75                                                            
CONECT   80   63   81                                                       
CONECT   81   80   82                                                       
CONECT   82   81   75                                                       
CONECT   83   63                                                            
CONECT   84   69   85                                                       
CONECT   85   84   86                                                       
CONECT   86   85   88                                                       
CONECT   87   69                                                            
CONECT   88   86   89   92                                                  
CONECT   89   88   90                                                       
CONECT   90   89   91                                                       
CONECT   91   90   93                                                       
CONECT   92   88                                                            
CONECT   93   91  110  113                                                  
CONECT   94   95   98  103                                                  
CONECT   95   94   96                                                       
CONECT   96   95   97                                                       
CONECT   97   96   99                                                       
CONECT   98   94                                                            
CONECT   99   97  114  117                                                  
CONECT  100  101  104  108                                                  
CONECT  101  100  102                                                       
CONECT  102  101  103                                                       
CONECT  103  102   94                                                       
CONECT  104  100                                                            
CONECT  105  106  109  112                                                  
CONECT  106  105  107                                                       
CONECT  107  106  108                                                       
CONECT  108  107  100                                                       
CONECT  109  105                                                            
CONECT  110   93  111                                                       
CONECT  111  110  112                                                       
CONECT  112  111  105                                                       
CONECT  113   93                                                            
CONECT  114   99  115                                                       
CONECT  115  114  116                                                       
CONECT  116  115    2                                                       
CONECT  117   99                                                            
MASTER        0    0    0    0    0    0    0    0  117    0  236    0
END

View in JSmol

Synonyms

Value	Source
Chitobiosyldiphosphodolichol	HMDB
N,N'-diacetylchitobiosyldiphosphodolichol	HMDB
[N-Acetyl-b-D-glucosaminyl-(1->4)- N-acetyl-D-glucosaminyl]diphosphodolichol	HMDB
[N-Acetyl-beta-D-glucosaminyl-(1->4)- N-acetyl-D-glucosaminyl]diphosphodolichol	HMDB
[N-Acetyl-beta-delta-glucosaminyl-(1->4)- N-acetyl-delta-glucosaminyl]diphosphodolichol	HMDB

Chemical Formula

C₉₆H₁₆₀N₂O₁₇P₂

Average Mass

1676.2483 Da

Monoisotopic Mass

1675.11922 Da

IUPAC Name

{[(2S,3R,4R,5S,6R)-3-acetamido-5-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-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-5-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-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

OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)OP(=O)(O)OP(=O)(O)OCCC(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)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C96H160N2O17P2/c1-69(2)35-20-36-70(3)37-21-38-71(4)39-22-40-72(5)41-23-42-73(6)43-24-44-74(7)45-25-46-75(8)47-26-48-76(9)49-27-50-77(10)51-28-52-78(11)53-29-54-79(12)55-30-56-80(13)57-31-58-81(14)59-32-60-82(15)61-33-62-83(16)63-34-64-84(17)65-66-110-116(106,107)115-117(108,109)114-96-90(98-86(19)102)93(105)94(88(68-100)112-96)113-95-89(97-85(18)101)92(104)91(103)87(67-99)111-95/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,84,87-96,99-100,103-105H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-68H2,1-19H3,(H,97,101)(H,98,102)(H,106,107)(H,108,109)/b70-37+,71-39+,72-41+,73-43+,74-45+,75-47+,76-49+,77-51+,78-53+,79-55+,80-57+,81-59+,82-61+,83-63+/t84?,87-,88-,89-,90-,91-,92-,93-,94-,95+,96+/m1/s1

InChI Key

AGKFOAYTTMSUFA-AYIKJQCISA-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

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

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

Polyprenyl phospho oligosaccharide
Polyterpenoid
Polyprenyl phospho carbohydrate
Dolichyl diphosphate
Polyprenyl monophosphate
Polyprenyl phosphate skeleton
Disaccharide phosphate
N-acyl-alpha-hexosamine
O-glycosyl compound
Glycosyl compound
Disaccharide
Organic pyrophosphate
Monoalkyl phosphate
Organic phosphoric acid derivative
Alkyl phosphate
Oxane
Phosphoric acid ester
Acetamide
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Hydrocarbon derivative
Organonitrogen compound
Alcohol
Organooxygen compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Carbonyl group
Primary alcohol
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	8.4	ALOGPS
logP	21.06	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	1.74	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	289.33 Å²	ChemAxon
Rotatable Bond Count	59	ChemAxon
Refractivity	492.23 m³·mol⁻¹	ChemAxon
Polarizability	203.07 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

External Links

HMDB ID

HMDB0012126

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB028790

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C04537

BioCyc ID

NN-DIACETYLCHITOBIOSYLDIPHOSPHODOLICHO

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53481378

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (N-Acetylglucosaminyl)2-diphosphodolichol (NP0091934)

MOL for NP0091934 ((N-Acetylglucosaminyl)2-diphosphodolichol)

3D MOL for NP0091934 ((N-Acetylglucosaminyl)2-diphosphodolichol)

3D SDF for NP0091934 ((N-Acetylglucosaminyl)2-diphosphodolichol)

3D-SDF for NP0091934 ((N-Acetylglucosaminyl)2-diphosphodolichol)

PDB for NP0091934 ((N-Acetylglucosaminyl)2-diphosphodolichol)

3D PDB for NP0091934 ((N-Acetylglucosaminyl)2-diphosphodolichol)

SMILES for NP0091934 ((N-Acetylglucosaminyl)2-diphosphodolichol)

INCHI for NP0091934 ((N-Acetylglucosaminyl)2-diphosphodolichol)

Structure for NP0091934 ((N-Acetylglucosaminyl)2-diphosphodolichol)

3D Structure for NP0091934 ((N-Acetylglucosaminyl)2-diphosphodolichol)