MiMeDB: Showing metabocard for alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-di-trans,octa-cis-undecaprenyl diphosphate (MMDBc0055708)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:02:53 UTC

Update Date

2022-08-12 20:09:27 UTC

Metabolite ID

MMDBc0055708

Metabolite Identification

Common Name

alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-di-trans,octa-cis-undecaprenyl diphosphate

Description

alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol(2-), also known as a-D-man-(1->3)-b-D-GLC-(1->4)-a-D-GLC-1-di-trans,octa-cis-undecaprenyl diphosphate, belongs to the class of organic compounds known as polyprenyl phospho carbohydrates. These are polyprenyl phosphates with a carbohydrate moiety attached to it. Based on a literature review a small amount of articles have been published on alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol(2-).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172222022D          

122124  0  0  1  0            999 V2000
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 70119  1  1  0  0  0
 71120  1  6  0  0  0
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 73122  1  1  0  0  0
M  CHG  2  84  -1  86  -1
M  END


  Mrv1652306172222022D          

122124  0  0  1  0            999 V2000
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M  CHG  2  84  -1  86  -1
M  END
> <DATABASE_ID>
MMDBc0055708

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])COP([O-])(=O)OP([O-])(=O)O[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O[C@@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]3([H])O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O)=C(\C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C73H122O22P2/c1-48(2)23-13-24-49(3)25-14-26-50(4)27-15-28-51(5)29-16-30-52(6)31-17-32-53(7)33-18-34-54(8)35-19-36-55(9)37-20-38-56(10)39-21-40-57(11)41-22-42-58(12)43-44-88-96(84,85)95-97(86,87)94-73-67(82)65(80)69(61(47-76)91-73)92-72-68(83)70(63(78)60(46-75)90-72)93-71-66(81)64(79)62(77)59(45-74)89-71/h23,25,27,29,31,33,35,37,39,41,43,59-83H,13-22,24,26,28,30,32,34,36,38,40,42,44-47H2,1-12H3,(H,84,85)(H,86,87)/p-2/b49-25+,50-27+,51-29-,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-/t59-,60-,61-,62-,63-,64+,65-,66+,67-,68-,69-,70+,71-,72+,73-/m1/s1

> <INCHI_KEY>
USQFNTGHPUIHAS-KQIVHAJBSA-L

> <FORMULA>
C73H120O22P2

> <MOLECULAR_WEIGHT>
1411.69

> <EXACT_MASS>
1410.77574666

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
217

> <JCHEM_AVERAGE_POLARIZABILITY>
155.4056806575988

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl {[(2R,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl phosphono]oxy}phosphonate

> <JCHEM_LOGP>
11.316774542666664

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1691544830303613

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7282769526255954

> <JCHEM_PKA_STRONGEST_BASIC>
-3.655245451649792

> <JCHEM_POLAR_SURFACE_AREA>
356.4

> <JCHEM_REFRACTIVITY>
381.87889999999976

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl [(2R,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl phosphono]oxyphosphonate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0       4.001 -74.690   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334 -74.690   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334 -70.070   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001 -65.450   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334 -60.830   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668 -56.210   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334 -51.590   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.668 -46.970   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334 -42.350   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.668 -37.730   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334 -33.110   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.668 -28.490   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334 -71.610   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334 -66.990   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001 -62.370   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001 -57.750   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001 -53.130   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001 -48.510   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001 -43.890   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.001 -39.270   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.001 -34.650   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.001 -30.030   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667 -72.380   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334 -70.070   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000 -67.760   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334 -65.450   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.667 -63.140   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.001 -60.830   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.667 -58.520   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.001 -56.210   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.335 -53.900   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.001 -51.590   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.667 -49.280   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.001 -46.970   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.335 -44.660   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.001 -42.350   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.667 -40.040   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.001 -37.730   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.335 -35.420   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.001 -33.110   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.667 -30.800   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.001 -28.490   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.335 -26.180   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.001 -25.410   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.001 -19.250   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.667 -73.920   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.000 -69.300   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.667 -64.680   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -2.667 -60.060   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -5.335 -55.440   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -2.667 -50.820   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -5.335 -46.200   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -2.667 -41.580   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -5.335 -36.960   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -2.667 -32.340   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -5.335 -27.720   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       0.000 -16.940   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       0.000 -18.480   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0       4.001 -20.790   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0       1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      -1.334 -16.170   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0       6.668 -14.630   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      -1.897 -24.434   0.000  0.00  0.00           O-1
HETATM   85  O   UNK     0      -3.437 -21.766   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0       0.206 -20.790   0.000  0.00  0.00           O-1
HETATM   87  O   UNK     0      -2.874 -20.790   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      -4.001 -23.870   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0       2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0       1.334 -19.250   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0       4.001 -16.170   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0       6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0      -1.334 -19.250   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0      -1.334 -22.330   0.000  0.00  0.00           O+0
HETATM   96  P   UNK     0      -2.667 -23.100   0.000  0.00  0.00           P+0
HETATM   97  P   UNK     0      -1.334 -20.790   0.000  0.00  0.00           P+0
HETATM   98  H   UNK     0       1.334 -66.990   0.000  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.334 -62.370   0.000  0.00  0.00           H+0
HETATM  100  H   UNK     0      -1.334 -57.750   0.000  0.00  0.00           H+0
HETATM  101  H   UNK     0      -6.668 -53.130   0.000  0.00  0.00           H+0
HETATM  102  H   UNK     0      -1.334 -48.510   0.000  0.00  0.00           H+0
HETATM  103  H   UNK     0      -6.668 -43.890   0.000  0.00  0.00           H+0
HETATM  104  H   UNK     0      -1.334 -39.270   0.000  0.00  0.00           H+0
HETATM  105  H   UNK     0      -6.668 -34.650   0.000  0.00  0.00           H+0
HETATM  106  H   UNK     0      -1.334 -30.030   0.000  0.00  0.00           H+0
HETATM  107  H   UNK     0      -6.668 -25.410   0.000  0.00  0.00           H+0
HETATM  108  H   UNK     0       5.335  -6.160   0.000  0.00  0.00           H+0
HETATM  109  H   UNK     0       2.667 -10.780   0.000  0.00  0.00           H+0
HETATM  110  H   UNK     0       4.001 -17.710   0.000  0.00  0.00           H+0
HETATM  111  H   UNK     0       8.002  -6.160   0.000  0.00  0.00           H+0
HETATM  112  H   UNK     0       5.335 -10.780   0.000  0.00  0.00           H+0
HETATM  113  H   UNK     0       6.668  -8.470   0.000  0.00  0.00           H+0
HETATM  114  H   UNK     0       2.667 -15.400   0.000  0.00  0.00           H+0
HETATM  115  H   UNK     0       9.336  -8.470   0.000  0.00  0.00           H+0
HETATM  116  H   UNK     0       0.000 -15.400   0.000  0.00  0.00           H+0
HETATM  117  H   UNK     0       6.668 -13.090   0.000  0.00  0.00           H+0
HETATM  118  H   UNK     0       1.334 -17.710   0.000  0.00  0.00           H+0
HETATM  119  H   UNK     0       4.001 -13.090   0.000  0.00  0.00           H+0
HETATM  120  H   UNK     0       8.002 -10.780   0.000  0.00  0.00           H+0
HETATM  121  H   UNK     0       5.335 -15.400   0.000  0.00  0.00           H+0
HETATM  122  H   UNK     0      -1.334 -17.710   0.000  0.00  0.00           H+0
CONECT    1   48                                                            
CONECT    2   48                                                            
CONECT    3   49                                                            
CONECT    4   50                                                            
CONECT    5   51                                                            
CONECT    6   52                                                            
CONECT    7   53                                                            
CONECT    8   54                                                            
CONECT    9   55                                                            
CONECT   10   56                                                            
CONECT   11   57                                                            
CONECT   12   58                                                            
CONECT   13   23   24                                                       
CONECT   14   25   26                                                       
CONECT   15   27   28                                                       
CONECT   16   29   30                                                       
CONECT   17   31   32                                                       
CONECT   18   33   34                                                       
CONECT   19   35   36                                                       
CONECT   20   37   38                                                       
CONECT   21   39   40                                                       
CONECT   22   41   42                                                       
CONECT   23   13   48                                                       
CONECT   24   13   49                                                       
CONECT   25   14   49   98                                                  
CONECT   26   14   50                                                       
CONECT   27   15   50   99                                                  
CONECT   28   15   51                                                       
CONECT   29   16   51  100                                                  
CONECT   30   16   52                                                       
CONECT   31   17   52  101                                                  
CONECT   32   17   53                                                       
CONECT   33   18   53  102                                                  
CONECT   34   18   54                                                       
CONECT   35   19   54  103                                                  
CONECT   36   19   55                                                       
CONECT   37   20   55  104                                                  
CONECT   38   20   56                                                       
CONECT   39   21   56  105                                                  
CONECT   40   21   57                                                       
CONECT   41   22   57  106                                                  
CONECT   42   22   58                                                       
CONECT   43   44   58  107                                                  
CONECT   44   43   88                                                       
CONECT   45   59   74                                                       
CONECT   46   60   75                                                       
CONECT   47   61   76                                                       
CONECT   48    1    2   23                                                  
CONECT   49    3   24   25                                                  
CONECT   50    4   26   27                                                  
CONECT   51    5   28   29                                                  
CONECT   52    6   30   31                                                  
CONECT   53    7   32   33                                                  
CONECT   54    8   34   35                                                  
CONECT   55    9   36   37                                                  
CONECT   56   10   38   39                                                  
CONECT   57   11   40   41                                                  
CONECT   58   12   42   43                                                  
CONECT   59   45   62   89  108                                             
CONECT   60   46   63   90  109                                             
CONECT   61   47   69   91  110                                             
CONECT   62   59   64   77  111                                             
CONECT   63   60   70   78  112                                             
CONECT   64   62   66   79  113                                             
CONECT   65   67   69   80  114                                             
CONECT   66   64   71   81  115                                             
CONECT   67   65   73   82  116                                             
CONECT   68   70   72   83  117                                             
CONECT   69   61   65   92  118                                             
CONECT   70   63   68   93  119                                             
CONECT   71   66   89   93  120                                             
CONECT   72   68   90   92  121                                             
CONECT   73   67   91   94  122                                             
CONECT   74   45                                                            
CONECT   75   46                                                            
CONECT   76   47                                                            
CONECT   77   62                                                            
CONECT   78   63                                                            
CONECT   79   64                                                            
CONECT   80   65                                                            
CONECT   81   66                                                            
CONECT   82   67                                                            
CONECT   83   68                                                            
CONECT   84   96                                                            
CONECT   85   96                                                            
CONECT   86   97                                                            
CONECT   87   97                                                            
CONECT   88   44   96                                                       
CONECT   89   59   71                                                       
CONECT   90   60   72                                                       
CONECT   91   61   73                                                       
CONECT   92   69   72                                                       
CONECT   93   70   71                                                       
CONECT   94   73   97                                                       
CONECT   95   96   97                                                       
CONECT   96   84   85   88   95                                             
CONECT   97   86   87   94   95                                             
CONECT   98   25                                                            
CONECT   99   27                                                            
CONECT  100   29                                                            
CONECT  101   31                                                            
CONECT  102   33                                                            
CONECT  103   35                                                            
CONECT  104   37                                                            
CONECT  105   39                                                            
CONECT  106   41                                                            
CONECT  107   43                                                            
CONECT  108   59                                                            
CONECT  109   60                                                            
CONECT  110   61                                                            
CONECT  111   62                                                            
CONECT  112   63                                                            
CONECT  113   64                                                            
CONECT  114   65                                                            
CONECT  115   66                                                            
CONECT  116   67                                                            
CONECT  117   68                                                            
CONECT  118   69                                                            
CONECT  119   70                                                            
CONECT  120   71                                                            
CONECT  121   72                                                            
CONECT  122   73                                                            
MASTER        0    0    0    0    0    0    0    0  122    0  248    0
END

Synonyms

Value	Source
alpha-D-Man-(1->3)-beta-D-GLC-(1->4)-alpha-D-GLC-1-di-trans,octa-cis-undecaprenyl diphosphate	ChEBI
a-D-Man-(1->3)-b-D-GLC-(1->4)-a-D-GLC-1-di-trans,octa-cis-undecaprenyl diphosphate	Generator
a-D-Man-(1->3)-b-D-GLC-(1->4)-a-D-GLC-1-di-trans,octa-cis-undecaprenyl diphosphoric acid	Generator
alpha-D-Man-(1->3)-beta-D-GLC-(1->4)-alpha-D-GLC-1-di-trans,octa-cis-undecaprenyl diphosphoric acid	Generator
Α-D-man-(1->3)-β-D-GLC-(1->4)-α-D-GLC-1-di-trans,octa-cis-undecaprenyl diphosphate	Generator
Α-D-man-(1->3)-β-D-GLC-(1->4)-α-D-GLC-1-di-trans,octa-cis-undecaprenyl diphosphoric acid	Generator
a-D-Man-(1->3)-b-D-GLC-(1->4)-a-D-GLC-1-diphospho-ditrans,polycis-undecaprenol(2-)	Generator
Α-D-man-(1->3)-β-D-GLC-(1->4)-α-D-GLC-1-diphospho-ditrans,polycis-undecaprenol(2-)	Generator

Molecular Formula

C₇₃H₁₂₀O₂₂P₂

Average Mass

1411.69

Monoisotopic Mass

1410.77574666

IUPAC Name

(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl {[(2R,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl phosphono]oxy}phosphonate

Traditional Name

(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl [(2R,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl phosphono]oxyphosphonate

CAS Registry Number

Not Available

SMILES

[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])COP([O-])(=O)OP([O-])(=O)O[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O[C@@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]3([H])O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O)=C(\C)CCC=C(C)C

InChI Identifier

InChI=1S/C73H122O22P2/c1-48(2)23-13-24-49(3)25-14-26-50(4)27-15-28-51(5)29-16-30-52(6)31-17-32-53(7)33-18-34-54(8)35-19-36-55(9)37-20-38-56(10)39-21-40-57(11)41-22-42-58(12)43-44-88-96(84,85)95-97(86,87)94-73-67(82)65(80)69(61(47-76)91-73)92-72-68(83)70(63(78)60(46-75)90-72)93-71-66(81)64(79)62(77)59(45-74)89-71/h23,25,27,29,31,33,35,37,39,41,43,59-83H,13-22,24,26,28,30,32,34,36,38,40,42,44-47H2,1-12H3,(H,84,85)(H,86,87)/p-2/b49-25+,50-27+,51-29-,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-/t59-,60-,61-,62-,63-,64+,65-,66+,67-,68-,69-,70+,71-,72+,73-/m1/s1

InChI Key

USQFNTGHPUIHAS-KQIVHAJBSA-L

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polyprenyl phospho carbohydrates. These are polyprenyl phosphates with a carbohydrate moiety attached to it.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Polyprenols

Direct Parent

Polyprenyl phospho carbohydrates

Alternative Parents

Substituents

Polyterpenoid
Polyprenyl phospho carbohydrate
Bactoprenol diphosphate
Oligosaccharide phosphate
Polyprenyl monophosphate
Oligosaccharide
Polyprenyl phosphate skeleton
Glycosyl compound
O-glycosyl compound
Isoprenoid phosphate
Organic pyrophosphate
Alkyl phosphate
Organic phosphoric acid derivative
Oxane
Phosphoric acid ester
Secondary alcohol
Oxacycle
Acetal
Organoheterocyclic compound
Polyol
Organooxygen compound
Alcohol
Organic oxygen compound
Primary alcohol
Organic oxide
Hydrocarbon derivative
Organic anion
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

organophosphate oxoanion (CHEBI:61252 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	11.32	ChemAxon
pKa (Strongest Acidic)	1.73	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	356.4 Å²	ChemAxon
Rotatable Bond Count	44	ChemAxon
Refractivity	381.88 m³·mol⁻¹	ChemAxon
Polarizability	155.41 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0014812	beta-D-Glc-(1->4)-alpha-D-Glc-di-trans,octa-cis-undecaprenyl diphosphate	alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-di-trans,octa-cis-undecaprenyl diphosphate	GDP-mannose:cellobiosyl-diphosphopolyprenol alpha-mannosyltransferase	Transfer of a mannosyl group	RHEA	34755880
MMDBr0015001	alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-di-trans,octa-cis-undecaprenyl diphosphate	beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-di-trans,octa-cis-undecaprenyl diphosphate	UDP-glucuronate:glycolipid 2-beta-glucuronosyltransferase	Transfer of a glucuronosyl group	RHEA	34755880

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria/NULL	Proteobacteria	2
Bacteria	Proteobacteria	3

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26332174

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53477562

PDB ID

Not Available

ChEBI ID

61252

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-di-trans,octa-cis-undecaprenyl diphosphate (MMDBc0055708)

MOL for #<Metabolite:0x00007fa4a7bf1bb8>

3D MOL for #<Metabolite:0x00007fa4a7bf1bb8>

3D SDF for #<Metabolite:0x00007fa4a7bf1bb8>

3D-SDF for #<Metabolite:0x00007fa4a7bf1bb8>

PDB for #<Metabolite:0x00007fa4a7bf1bb8>

3D PDB for #<Metabolite:0x00007fa4a7bf1bb8>

SMILES for #<Metabolite:0x00007fa4a7bf1bb8>

INCHI for #<Metabolite:0x00007fa4a7bf1bb8>

Structure for #<Metabolite:0x00007fa4a7bf1bb8>

3D Structure for #<Metabolite:0x00007fa4a7bf1bb8>