NP-MRD: Showing NP-Card for LPS-o-antigen (NP0334233)

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Record Information

Version

2.0

Created at

2024-09-09 22:45:30 UTC

Updated at

2024-09-09 22:45:31 UTC

NP-MRD ID

NP0334233

Secondary Accession Numbers

None

Natural Product Identification

Common Name

LPS-o-antigen

Description

Lipopolysaccharides (LPS), also known as lipoglycans, are large molecules consisting of a lipid and a polysaccharide joined by a covalent bond; they are found in the outer membrane of Gram-negative bacteria, act as endotoxins and elicit strong immune responses in animals. LPS is the major component of the outer membrane of Gram-negative bacteria, contributing greatly to the structural integrity of the bacteria, and protecting the membrane from certain kinds of chemical attack. LPS also increases the negative charge of the cell membrane and helps stabilize the overall membrane structure. It is of crucial importance to gram negative bacteria, whose death results if it is mutated or removed. LPS is an endotoxin, and induces a strong response from normal animal immune systems. LPS acts as the prototypical endotoxin because it binds the CD14/TLR4/MD2 receptor complex, which promotes the secretion of pro-inflammatory cytokines in many cell types, but especially in macrophages. In Immunology, the term "LPS challenge" refers to the process of exposing a subject to an LPS which may act as a toxin. LPS is also an exogenous pyrogen (external fever-inducing substance). Being of crucial importance to gram negative bacteria, these molecules make candidate targets for new antimicrobial agents. LPS comprises three parts: 1. O antigen (or O polysaccharide). 2. Core polysaccharide. 3. Lipid A The making of LPS can be modified in order to present a specific sugar structure. Those can be recognised by either other LPS (which enables to inhibit LPS toxins) or glycosyltransferases which use those sugar structure to add more specific sugars. It has recently been shown that a specific enzyme in the intestine (alkaline phosphatase) can detoxify LPS by removing the two phosphate groups found on LPS carbohydrates [6]. This may function as an adaptive mechanism to help the host manage potentially toxic effects of gram-negative bacteria normally found in the small intestine. (From wiki) This card shows the example of LPS in E. Coli with one o-antigen unit. [HMDB]

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05252301172D          

117118  0  0  0  0            999 V2000
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   12.0495    1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv2104 05252301172D          

117118  0  0  0  0            999 V2000
  -13.6817    0.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0495    1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3651    2.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0334233

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(OP(O)(O)=O)C(CO)OC(OC2CC(OC(=O)CC(O)CCCCCCCCCCC)C(\N=C(/O)CC(O)CCCCCCCCCCC)C(O)O2)C1\N=C(/O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1/C93H175N2O21P/c1-7-13-19-25-31-37-38-44-50-56-62-68-84(102)110-78(66-60-54-48-42-35-29-23-17-11-5)72-86(104)113-91-89(95-82(100)71-77(65-59-53-47-41-34-28-22-16-10-4)109-83(101)67-61-55-49-43-36-30-24-18-12-6)93(112-80(74-96)90(91)116-117(106,107)108)115-87-73-79(111-85(103)70-76(98)64-58-52-46-40-33-27-21-15-9-3)88(92(105)114-87)94-81(99)69-75(97)63-57-51-45-39-32-26-20-14-8-2/h75-80,87-93,96-98,105H,7-74H2,1-6H3,(H,94,99)(H,95,100)(H2,106,107,108)

> <INCHI_KEY>
HSNYRLYFFRIIEC-UHFFFAOYNA-N

> <FORMULA>
C93H175N2O21P

> <MOLECULAR_WEIGHT>
1688.39

> <EXACT_MASS>
1687.242497661

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
292

> <JCHEM_AVERAGE_POLARIZABILITY>
206.60651294364635

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(Z)-N-[2-({5-[(Z)-(1,3-dihydroxytetradecylidene)amino]-6-hydroxy-4-[(3-hydroxytetradecanoyl)oxy]oxan-2-ylidene}oxy)-6-(hydroxymethyl)-5-(phosphonooxy)-4-{[3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-3-yl]-3-(dodecanoyloxy)tetradecanimidic acid

> <JCHEM_LOGP>
25.583569154666957

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.1346582398947478

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.5248975604361639

> <JCHEM_PKA_STRONGEST_BASIC>
4.72410923251803

> <JCHEM_POLAR_SURFACE_AREA>
345.7500000000001

> <JCHEM_REFRACTIVITY>
460.9056999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
85

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(Z)-N-[2-({5-[(Z)-(1,3-dihydroxytetradecylidene)amino]-6-hydroxy-4-[(3-hydroxytetradecanoyl)oxy]oxan-2-ylidene}oxy)-6-(hydroxymethyl)-5-(phosphonooxy)-4-{[3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-3-yl]-3-(dodecanoyloxy)tetradecanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  C   UNK     0     -25.539   1.688   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.492   2.425   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.215   5.228   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.118  32.737   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.481   0.139   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.339  24.551   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -24.006   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.959   2.573   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.576   6.629   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.520  31.336   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.842   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.806  24.698   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -23.112   2.794   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.321   3.974   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      19.043   6.776   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.374  30.082   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.309   1.688   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.912  23.445   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -21.579   2.646   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.788   4.121   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.405   8.178   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.265  28.681   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.670   3.089   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.379  23.592   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -20.685   3.900   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.149   5.523   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.872   8.325   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.629  27.427   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.137   3.236   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.484  22.338   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -19.152   3.753   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.616   5.670   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.233   9.727   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.010  26.026   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.501   4.638   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.952  22.486   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -18.258   5.006   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -16.725   4.859   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      15.977   7.071   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.700   9.874   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.885  24.772   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.034   4.785   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.057  21.232   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -15.831   6.113   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      14.445   7.219   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      14.061  11.275   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.246  23.371   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.673   6.186   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.524  21.379   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -14.298   5.965   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      13.806   8.620   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      12.528  11.423   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -1.140  22.117   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -4.206   6.334   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       5.630  20.126   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -13.404   7.219   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      12.273   8.768   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      11.890  12.824   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -0.501  20.716   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -4.845   7.735   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       4.097  20.273   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -11.871   7.071   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      11.634  10.169   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      10.357  12.972   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -1.396  19.462   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -6.378   7.883   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       3.203  19.019   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0     -10.976   8.325   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       9.463  11.718   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       8.185  14.520   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -1.651  16.807   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -6.122  10.538   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       3.586  14.963   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       0.648   8.546   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      10.101  10.317   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       9.718  14.373   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      -0.757  18.061   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      -7.016   9.284   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       5.119  14.815   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       0.010   9.948   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0       7.930  11.865   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      -1.012  15.405   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0       1.670  19.167   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      -9.443   8.178   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0       7.546  15.922   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      -4.589  10.390   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0       2.692  13.709   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0       5.758  13.414   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      -1.268  12.750   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      -1.523  10.095   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      -2.162  11.497   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0       4.864  12.160   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0       0.265  12.603   0.000  0.00  0.00           C+0
HETATM   94  N   UNK     0       7.291  13.267   0.000  0.00  0.00           N+0
HETATM   95  N   UNK     0      -1.907  14.152   0.000  0.00  0.00           N+0
HETATM   96  O   UNK     0       2.181   8.399   0.000  0.00  0.00           O+0
HETATM   97  O   UNK     0       9.207   9.063   0.000  0.00  0.00           O+0
HETATM   98  O   UNK     0      10.612  15.627   0.000  0.00  0.00           O+0
HETATM   99  O   UNK     0       7.035  10.612   0.000  0.00  0.00           O+0
HETATM  100  O   UNK     0       0.520  15.258   0.000  0.00  0.00           O+0
HETATM  101  O   UNK     0       1.031  20.568   0.000  0.00  0.00           O+0
HETATM  102  O   UNK     0      -8.805   6.776   0.000  0.00  0.00           O+0
HETATM  103  O   UNK     0       8.441  17.176   0.000  0.00  0.00           O+0
HETATM  104  O   UNK     0      -3.951   8.989   0.000  0.00  0.00           O+0
HETATM  105  O   UNK     0       5.502  10.759   0.000  0.00  0.00           O+0
HETATM  106  O   UNK     0      -3.180   6.801   0.000  0.00  0.00           O+0
HETATM  107  O   UNK     0      -0.378   8.079   0.000  0.00  0.00           O+0
HETATM  108  O   UNK     0      -1.140   6.039   0.000  0.00  0.00           O+0
HETATM  109  O   UNK     0       0.776  17.913   0.000  0.00  0.00           O+0
HETATM  110  O   UNK     0      -8.549   9.432   0.000  0.00  0.00           O+0
HETATM  111  O   UNK     0       6.013  16.069   0.000  0.00  0.00           O+0
HETATM  112  O   UNK     0       0.904  11.202   0.000  0.00  0.00           O+0
HETATM  113  O   UNK     0      -3.695  11.644   0.000  0.00  0.00           O+0
HETATM  114  O   UNK     0       3.331  12.308   0.000  0.00  0.00           O+0
HETATM  115  O   UNK     0       1.159  13.857   0.000  0.00  0.00           O+0
HETATM  116  O   UNK     0      -2.418   8.842   0.000  0.00  0.00           O+0
HETATM  117  P   UNK     0      -1.779   7.440   0.000  0.00  0.00           P+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4   10                                                            
CONECT    5   11                                                            
CONECT    6   12                                                            
CONECT    7    1   13                                                       
CONECT    8    2   14                                                       
CONECT    9    3   15                                                       
CONECT   10    4   16                                                       
CONECT   11    5   17                                                       
CONECT   12    6   18                                                       
CONECT   13    7   19                                                       
CONECT   14    8   20                                                       
CONECT   15    9   21                                                       
CONECT   16   10   22                                                       
CONECT   17   11   23                                                       
CONECT   18   12   24                                                       
CONECT   19   13   25                                                       
CONECT   20   14   26                                                       
CONECT   21   15   27                                                       
CONECT   22   16   28                                                       
CONECT   23   17   29                                                       
CONECT   24   18   30                                                       
CONECT   25   19   31                                                       
CONECT   26   20   32                                                       
CONECT   27   21   33                                                       
CONECT   28   22   34                                                       
CONECT   29   23   35                                                       
CONECT   30   24   36                                                       
CONECT   31   25   37                                                       
CONECT   32   26   39                                                       
CONECT   33   27   40                                                       
CONECT   34   28   41                                                       
CONECT   35   29   42                                                       
CONECT   36   30   43                                                       
CONECT   37   31   38                                                       
CONECT   38   37   44                                                       
CONECT   39   32   45                                                       
CONECT   40   33   46                                                       
CONECT   41   34   47                                                       
CONECT   42   35   48                                                       
CONECT   43   36   49                                                       
CONECT   44   38   50                                                       
CONECT   45   39   51                                                       
CONECT   46   40   52                                                       
CONECT   47   41   53                                                       
CONECT   48   42   54                                                       
CONECT   49   43   55                                                       
CONECT   50   44   56                                                       
CONECT   51   45   57                                                       
CONECT   52   46   58                                                       
CONECT   53   47   59                                                       
CONECT   54   48   60                                                       
CONECT   55   49   61                                                       
CONECT   56   50   62                                                       
CONECT   57   51   63                                                       
CONECT   58   52   64                                                       
CONECT   59   53   65                                                       
CONECT   60   54   66                                                       
CONECT   61   55   67                                                       
CONECT   62   56   68                                                       
CONECT   63   57   75                                                       
CONECT   64   58   76                                                       
CONECT   65   59   77                                                       
CONECT   66   60   78                                                       
CONECT   67   61   83                                                       
CONECT   68   62   84                                                       
CONECT   69   75   81                                                       
CONECT   70   76   85                                                       
CONECT   71   77   82                                                       
CONECT   72   78   86                                                       
CONECT   73   79   87                                                       
CONECT   74   80   96                                                       
CONECT   75   63   69   97                                                  
CONECT   76   64   70   98                                                  
CONECT   77   65   71  109                                                  
CONECT   78   66   72  110                                                  
CONECT   79   73   88  111                                                  
CONECT   80   74   90  112                                                  
CONECT   81   69   94   99                                                  
CONECT   82   71   95  100                                                  
CONECT   83   67  101  109                                                  
CONECT   84   68  102  110                                                  
CONECT   85   70  103  111                                                  
CONECT   86   72  104  113                                                  
CONECT   87   73  114  115                                                  
CONECT   88   79   92   94                                                  
CONECT   89   91   93   95                                                  
CONECT   90   80   91  116                                                  
CONECT   91   89   90  113                                                  
CONECT   92   88  105  114                                                  
CONECT   93   89  112  115                                                  
CONECT   94   81   88                                                       
CONECT   95   82   89                                                       
CONECT   96   74                                                            
CONECT   97   75                                                            
CONECT   98   76                                                            
CONECT   99   81                                                            
CONECT  100   82                                                            
CONECT  101   83                                                            
CONECT  102   84                                                            
CONECT  103   85                                                            
CONECT  104   86                                                            
CONECT  105   92                                                            
CONECT  106  117                                                            
CONECT  107  117                                                            
CONECT  108  117                                                            
CONECT  109   77   83                                                       
CONECT  110   78   84                                                       
CONECT  111   79   85                                                       
CONECT  112   80   93                                                       
CONECT  113   86   91                                                       
CONECT  114   87   92                                                       
CONECT  115   87   93                                                       
CONECT  116   90  117                                                       
CONECT  117  106  107  108  116                                             
MASTER        0    0    0    0    0    0    0    0  117    0  236    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₉₃H₁₇₅N₂O₂₁P

Average Mass

1688.3900 Da

Monoisotopic Mass

1687.24250 Da

IUPAC Name

(Z)-N-[2-({5-[(Z)-(1,3-dihydroxytetradecylidene)amino]-6-hydroxy-4-[(3-hydroxytetradecanoyl)oxy]oxan-2-ylidene}oxy)-6-(hydroxymethyl)-5-(phosphonooxy)-4-{[3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-3-yl]-3-(dodecanoyloxy)tetradecanimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(OP(O)(O)=O)C(CO)OC(OC2CC(OC(=O)CC(O)CCCCCCCCCCC)C(\N=C(/O)CC(O)CCCCCCCCCCC)C(O)O2)C1\N=C(/O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC

InChI Identifier

InChI=1/C93H175N2O21P/c1-7-13-19-25-31-37-38-44-50-56-62-68-84(102)110-78(66-60-54-48-42-35-29-23-17-11-5)72-86(104)113-91-89(95-82(100)71-77(65-59-53-47-41-34-28-22-16-10-4)109-83(101)67-61-55-49-43-36-30-24-18-12-6)93(112-80(74-96)90(91)116-117(106,107)108)115-87-73-79(111-85(103)70-76(98)64-58-52-46-40-33-27-21-15-9-3)88(92(105)114-87)94-81(99)69-75(97)63-57-51-45-39-32-26-20-14-8-2/h75-80,87-93,96-98,105H,7-74H2,1-6H3,(H,94,99)(H,95,100)(H2,106,107,108)

InChI Key

HSNYRLYFFRIIEC-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Acylaminosugars

Alternative Parents

Substituents

Acylaminosugar
Saccharolipid
N-acyl-alpha-hexosamine
Tetracarboxylic acid or derivatives
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Fatty acid ester
Fatty amide
Fatty acyl
Hydroxy acid
Monosaccharide
N-acyl-amine
Oxane
Carboxamide group
Carboxylic acid ester
Hemiacetal
Secondary carboxylic acid amide
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Acetal
Alcohol
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Carbonyl group
Organic zwitterion
Organopnictogen compound
Primary alcohol
Organonitrogen 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	25.58	ChemAxon
pKa (Strongest Acidic)	0.52	ChemAxon
pKa (Strongest Basic)	4.72	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	345.75 Å²	ChemAxon
Rotatable Bond Count	85	ChemAxon
Refractivity	460.91 m³·mol⁻¹	ChemAxon
Polarizability	206.61 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

Not Available

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for LPS-o-antigen (NP0334233)

MOL for NP0334233 (LPS-o-antigen)

3D MOL for NP0334233 (LPS-o-antigen)

3D SDF for NP0334233 (LPS-o-antigen)

3D-SDF for NP0334233 (LPS-o-antigen)

PDB for NP0334233 (LPS-o-antigen)

3D PDB for NP0334233 (LPS-o-antigen)

SMILES for NP0334233 (LPS-o-antigen)

INCHI for NP0334233 (LPS-o-antigen)

Structure for NP0334233 (LPS-o-antigen)

3D Structure for NP0334233 (LPS-o-antigen)