NP-MRD: Showing NP-Card for Undecaprenyl N-acetyl-glucosaminyl-N-acetyl-mannosaminuronate pyrophosphate (NP0092016)

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Record Information

Version

2.0

Created at

2022-05-11 18:54:50 UTC

Updated at

2022-05-11 18:54:50 UTC

NP-MRD ID

NP0092016

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Undecaprenyl N-acetyl-glucosaminyl-N-acetyl-mannosaminuronate pyrophosphate

Description

Undecaprenyl N-acetyl-glucosaminyl-N-acetyl-mannosaminuronate pyrophosphate, also known as lipid II or C55-PP-glcnac-mannaca, belongs to the class of organic compounds known as polyprenyl phospho carbohydrates. These are polyprenyl phosphates with a carbohydrate moiety attached to it. Undecaprenyl N-acetyl-glucosaminyl-N-acetyl-mannosaminuronate pyrophosphate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241203552D          

 93 94  0  0  1  0            999 V2000
    7.7214  -14.3876    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   26.3021  -14.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
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  4  8  1  1  0  0  0
  2  9  1  6  0  0  0
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  5 19  1  1  0  0  0
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M  END

     RDKit          3D

209210  0  0  0  0  0  0  0  0999 V2000
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  6 99  1  6
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 92208  1  6
 93209  1  0
  5 98  1  1
  4 97  1  0
  1 94  1  0
  1 95  1  0
  1 96  1  0
M  END


  Mrv0541 02241203552D          

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M  END
> <DATABASE_ID>
NP0092016

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC\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[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]1NC(=O)C

> <INCHI_IDENTIFIER>
InChI=1S/C71H116N2O18P2/c1-48(2)25-15-26-49(3)27-16-28-50(4)29-17-30-51(5)31-18-32-52(6)33-19-34-53(7)35-20-36-54(8)37-21-38-55(9)39-22-40-56(10)41-23-42-57(11)43-24-44-58(12)45-46-86-92(82,83)91-93(84,85)90-71-63(73-60(14)76)65(78)67(61(47-74)87-71)88-70-62(72-59(13)75)64(77)66(79)68(89-70)69(80)81/h25,27,29,31,33,35,37,39,41,43,45,61-68,70-71,74,77-79H,15-24,26,28,30,32,34,36,38,40,42,44,46-47H2,1-14H3,(H,72,75)(H,73,76)(H,80,81)(H,82,83)(H,84,85)/b49-27+,50-29+,51-31+,52-33+,53-35+,54-37+,55-39+,56-41+,57-43+,58-45+/t61-,62+,63-,64-,65-,66+,67-,68+,70-,71-/m1/s1

> <INCHI_KEY>
IGGGNUSEBUZFTR-CDDUTUKUSA-N

> <FORMULA>
C71H116N2O18P2

> <MOLECULAR_WEIGHT>
1347.6309

> <EXACT_MASS>
1346.769837942

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
154.12278617210632

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5S,6R)-5-acetamido-6-{[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-6-{[hydroxy({[hydroxy({[(2E,6E,10E,14E,18E,22E,26E,30E,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)oxan-3-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
7.45

> <JCHEM_LOGP>
12.831814339

> <ALOGPS_LOGS>
-6.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.9512865727986637

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7226562375496135

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5257782066762573

> <JCHEM_POLAR_SURFACE_AREA>
306.4

> <JCHEM_REFRACTIVITY>
373.779

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.89e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5S,6R)-5-acetamido-6-{[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-6-{[hydroxy({hydroxy[(2E,6E,10E,14E,18E,22E,26E,30E,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]oxyphosphoryl}oxy)phosphoryl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic 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      14.413 -26.857   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.413 -28.397   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      13.080 -26.087   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      13.080 -29.167   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.746 -26.857   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.746 -28.397   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      10.412 -29.167   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      13.080 -30.707   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      15.747 -29.167   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      15.747 -26.087   0.000  0.00  0.00           O+0
HETATM   11  P   UNK     0      17.081 -26.857   0.000  0.00  0.00           P+0
HETATM   12  O   UNK     0      17.851 -25.523   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      18.414 -27.627   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      16.311 -28.191   0.000  0.00  0.00           O+0
HETATM   15  P   UNK     0      19.748 -26.857   0.000  0.00  0.00           P+0
HETATM   16  O   UNK     0      20.518 -28.191   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      18.978 -25.523   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      21.082 -26.087   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      10.412 -26.087   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      10.412 -24.547   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      15.747 -30.707   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.081 -31.477   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      14.413 -31.477   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       9.079 -29.937   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.079 -31.477   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       7.745 -29.167   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.745 -32.247   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.411 -29.937   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.411 -31.477   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.078 -32.247   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       7.745 -33.787   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0      10.412 -32.247   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       5.078 -29.167   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.078 -27.627   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      10.412 -33.787   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       9.079 -34.557   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      11.746 -34.557   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      25.115 -28.340   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      25.093 -26.800   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      23.749 -26.049   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      26.416 -26.012   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      22.426 -26.838   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      30.449 -28.265   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      30.428 -26.725   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      29.083 -25.974   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      31.750 -25.936   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      27.761 -26.763   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      35.783 -28.189   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      35.762 -26.650   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      34.417 -25.899   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      37.085 -25.861   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      33.095 -26.687   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      41.118 -28.114   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      41.096 -26.574   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      39.752 -25.823   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      42.419 -25.786   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      38.429 -26.612   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      46.452 -28.039   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      46.430 -26.499   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      45.086 -25.748   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      47.753 -25.710   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      43.763 -26.537   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      51.786 -27.964   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      51.764 -26.424   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      50.420 -25.673   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      53.087 -25.635   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      49.097 -26.461   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      57.120 -27.889   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      57.099 -26.349   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      55.754 -25.597   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      58.421 -25.560   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      54.431 -26.386   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      62.455 -27.813   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      62.433 -26.273   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      61.088 -25.522   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      63.755 -25.485   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      59.766 -26.311   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      67.789 -27.738   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      67.767 -26.198   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      66.423 -25.447   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      69.090 -25.409   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      65.100 -26.236   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      73.123 -27.663   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      73.101 -26.123   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      71.757 -25.372   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      74.424 -25.334   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      70.434 -26.160   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      78.457 -27.587   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      78.435 -26.047   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      77.091 -25.296   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      79.758 -25.259   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      75.768 -26.085   0.000  0.00  0.00           C+0
HETATM   93  O   UNK     0       3.744 -29.937   0.000  0.00  0.00           O+0
CONECT    1    2    3   10                                                  
CONECT    2    1    4    9                                                  
CONECT    3    1    5                                                       
CONECT    4    2    6    8                                                  
CONECT    5    3    6   19                                                  
CONECT    6    4    5    7                                                  
CONECT    7    6   24                                                       
CONECT    8    4                                                            
CONECT    9    2   21                                                       
CONECT   10    1   11                                                       
CONECT   11   12   13   14   10                                             
CONECT   12   11                                                            
CONECT   13   11   15                                                       
CONECT   14   11                                                            
CONECT   15   16   17   18   13                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15   42                                                       
CONECT   19    5   20                                                       
CONECT   20   19                                                            
CONECT   21    9   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   25   26    7                                                  
CONECT   25   24   27   32                                                  
CONECT   26   24   28                                                       
CONECT   27   25   29   31                                                  
CONECT   28   26   29   33                                                  
CONECT   29   27   28   30                                                  
CONECT   30   29                                                            
CONECT   31   27                                                            
CONECT   32   25   35                                                       
CONECT   33   28   34   93                                                  
CONECT   34   33                                                            
CONECT   35   32   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   39                                                            
CONECT   39   38   40   41                                                  
CONECT   40   39   42                                                       
CONECT   41   39   47                                                       
CONECT   42   40   18                                                       
CONECT   43   44                                                            
CONECT   44   43   45   46                                                  
CONECT   45   44   47                                                       
CONECT   46   44   52                                                       
CONECT   47   45   41                                                       
CONECT   48   49                                                            
CONECT   49   48   50   51                                                  
CONECT   50   49   52                                                       
CONECT   51   49   57                                                       
CONECT   52   50   46                                                       
CONECT   53   54                                                            
CONECT   54   53   55   56                                                  
CONECT   55   54   57                                                       
CONECT   56   54   62                                                       
CONECT   57   55   51                                                       
CONECT   58   59                                                            
CONECT   59   58   60   61                                                  
CONECT   60   59   62                                                       
CONECT   61   59   67                                                       
CONECT   62   60   56                                                       
CONECT   63   64                                                            
CONECT   64   63   65   66                                                  
CONECT   65   64   67                                                       
CONECT   66   64   72                                                       
CONECT   67   65   61                                                       
CONECT   68   69                                                            
CONECT   69   68   70   71                                                  
CONECT   70   69   72                                                       
CONECT   71   69   77                                                       
CONECT   72   70   66                                                       
CONECT   73   74                                                            
CONECT   74   73   75   76                                                  
CONECT   75   74   77                                                       
CONECT   76   74   82                                                       
CONECT   77   75   71                                                       
CONECT   78   79                                                            
CONECT   79   78   80   81                                                  
CONECT   80   79   82                                                       
CONECT   81   79   87                                                       
CONECT   82   80   76                                                       
CONECT   83   84                                                            
CONECT   84   83   85   86                                                  
CONECT   85   84   87                                                       
CONECT   86   84   92                                                       
CONECT   87   85   81                                                       
CONECT   88   89                                                            
CONECT   89   88   90   91                                                  
CONECT   90   89   92                                                       
CONECT   91   89                                                            
CONECT   92   90   86                                                       
CONECT   93   33                                                            
MASTER        0    0    0    0    0    0    0    0   93    0  188    0
END

View in JSmol

Synonyms

Value	Source
Undecaprenyl N-acetyl-glucosaminyl-N-acetyl-mannosaminuronic acid pyrophosphoric acid	Generator
C55-PP-GlcNAc-mannaca	HMDB
Lipid II	HMDB
ManNAcA-glcnac-PP-lipid	HMDB
ManNAcA-glcnac-pyrophosphorylundecaprenol	HMDB
Undecaprenyl-diphospho-N-acetylglucosamine-N-acetylmannosaminuronate	HMDB
Muramyl-nac-(pentapeptide)pyrophosphoryl-undecaprenol	HMDB
MPPPUP	HMDB
Lipid II, peptidoglycan precursor	HMDB

Chemical Formula

C₇₁H₁₁₆N₂O₁₈P₂

Average Mass

1347.6309 Da

Monoisotopic Mass

1346.76984 Da

IUPAC Name

(2S,3S,4R,5S,6R)-5-acetamido-6-{[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-6-{[hydroxy({[hydroxy({[(2E,6E,10E,14E,18E,22E,26E,30E,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)oxan-3-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid

Traditional Name

(2S,3S,4R,5S,6R)-5-acetamido-6-{[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-6-{[hydroxy({hydroxy[(2E,6E,10E,14E,18E,22E,26E,30E,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]oxyphosphoryl}oxy)phosphoryl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC\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[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]1NC(=O)C

InChI Identifier

InChI=1S/C71H116N2O18P2/c1-48(2)25-15-26-49(3)27-16-28-50(4)29-17-30-51(5)31-18-32-52(6)33-19-34-53(7)35-20-36-54(8)37-21-38-55(9)39-22-40-56(10)41-23-42-57(11)43-24-44-58(12)45-46-86-92(82,83)91-93(84,85)90-71-63(73-60(14)76)65(78)67(61(47-74)87-71)88-70-62(72-59(13)75)64(77)66(79)68(89-70)69(80)81/h25,27,29,31,33,35,37,39,41,43,45,61-68,70-71,74,77-79H,15-24,26,28,30,32,34,36,38,40,42,44,46-47H2,1-14H3,(H,72,75)(H,73,76)(H,80,81)(H,82,83)(H,84,85)/b49-27+,50-29+,51-31+,52-33+,53-35+,54-37+,55-39+,56-41+,57-43+,58-45+/t61-,62+,63-,64-,65-,66+,67-,68+,70-,71-/m1/s1

InChI Key

IGGGNUSEBUZFTR-CDDUTUKUSA-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

Polyterpenoid
Bactoprenol diphosphate
Polyprenyl phospho carbohydrate
Polyprenyl monophosphate
Polyprenyl phosphate skeleton
Disaccharide phosphate
N-acyl-alpha-hexosamine
Disaccharide
Glycosyl compound
O-glycosyl compound
Isoprenoid phosphate
Organic pyrophosphate
Beta-hydroxy acid
Monoalkyl phosphate
Pyran
Alkyl phosphate
Phosphoric acid ester
Oxane
Hydroxy acid
Organic phosphoric acid derivative
Acetamide
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Acetal
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Oxacycle
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Primary alcohol
Organooxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
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	7.45	ALOGPS
logP	12.83	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	1.72	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	306.4 Å²	ChemAxon
Rotatable Bond Count	43	ChemAxon
Refractivity	373.78 m³·mol⁻¹	ChemAxon
Polarizability	154.12 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

HMDB0012306

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB028929

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

C55-PP-GLCNAC-MANNACA

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25245571

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Undecaprenyl N-acetyl-glucosaminyl-N-acetyl-mannosaminuronate pyrophosphate (NP0092016)

MOL for NP0092016 (Undecaprenyl N-acetyl-glucosaminyl-N-acetyl-mannosaminuronate pyrophosphate)

3D MOL for NP0092016 (Undecaprenyl N-acetyl-glucosaminyl-N-acetyl-mannosaminuronate pyrophosphate)

3D SDF for NP0092016 (Undecaprenyl N-acetyl-glucosaminyl-N-acetyl-mannosaminuronate pyrophosphate)

3D-SDF for NP0092016 (Undecaprenyl N-acetyl-glucosaminyl-N-acetyl-mannosaminuronate pyrophosphate)

PDB for NP0092016 (Undecaprenyl N-acetyl-glucosaminyl-N-acetyl-mannosaminuronate pyrophosphate)

3D PDB for NP0092016 (Undecaprenyl N-acetyl-glucosaminyl-N-acetyl-mannosaminuronate pyrophosphate)

SMILES for NP0092016 (Undecaprenyl N-acetyl-glucosaminyl-N-acetyl-mannosaminuronate pyrophosphate)

INCHI for NP0092016 (Undecaprenyl N-acetyl-glucosaminyl-N-acetyl-mannosaminuronate pyrophosphate)

Structure for NP0092016 (Undecaprenyl N-acetyl-glucosaminyl-N-acetyl-mannosaminuronate pyrophosphate)

3D Structure for NP0092016 (Undecaprenyl N-acetyl-glucosaminyl-N-acetyl-mannosaminuronate pyrophosphate)