MiMeDB: Showing metabocard for beta-D-ManNAcA-(1->4)-alpha-D-GlcNAc-di-trans,octa-cis-undecaprenyl diphosphate (MMDBc0055767)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:04:48 UTC

Update Date

2022-08-12 20:09:27 UTC

Metabolite ID

MMDBc0055767

Metabolite Identification

Common Name

beta-D-ManNAcA-(1->4)-alpha-D-GlcNAc-di-trans,octa-cis-undecaprenyl diphosphate

Description

beta-D-ManNAcA-(1->4)-alpha-D-GlcNAc-1-diphospho-ditrans,polycis-undecaprenol(3-), also known as b-D-mannaca-(1->4)-a-D-glcnac-di-trans,octa-cis-undecaprenyl diphosphoric acid or beta-D-mannaca-(1->4)-D-glcnac-undecaprenyl diphosphate(3-), 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 very few articles have been published on beta-D-ManNAcA-(1->4)-alpha-D-GlcNAc-1-diphospho-ditrans,polycis-undecaprenol(3-).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172222042D          

113114  0  0  1  0            999 V2000
   20.0052   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2894   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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103 45  1  0  0  0  0
 61104  1  6  0  0  0
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 67110  1  1  0  0  0
 68111  1  1  0  0  0
 70112  1  1  0  0  0
 71113  1  1  0  0  0
M  CHG  3  75  -1  76  -1  81  -1
M  END


  Mrv1652306172222042D          

113114  0  0  1  0            999 V2000
   20.0052   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5749   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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100 39  1  0  0  0  0
101 41  1  0  0  0  0
102 43  1  0  0  0  0
103 45  1  0  0  0  0
 61104  1  6  0  0  0
 62105  1  1  0  0  0
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 64107  1  1  0  0  0
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 67110  1  1  0  0  0
 68111  1  1  0  0  0
 70112  1  1  0  0  0
 71113  1  1  0  0  0
M  CHG  3  75  -1  76  -1  81  -1
M  END
> <DATABASE_ID>
MMDBc0055767

> <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])(C([O-])=O)[C@@]([H])(O)[C@]([H])(O)[C@]2([H])N=C(C)[O-])[C@]([H])(O)[C@@]1([H])N=C(C)[O-])=C(\C)CCC=C(C)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)/p-3/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-YETNCWQZSA-K

> <FORMULA>
C71H113N2O18P2

> <MOLECULAR_WEIGHT>
1344.63

> <EXACT_MASS>
1343.748009542

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
206

> <JCHEM_AVERAGE_POLARIZABILITY>
144.01366626706073

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-{[(2R,3S,4R,5R,6R)-4-hydroxy-6-{[hydroxy({[hydroxy({[(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]oxy})phosphoryl]oxy})phosphoryl]oxy}-2-(hydroxymethyl)-5-[(1-oxidoethylidene)amino]oxan-3-yl]oxy}-5-[(1-oxidoethylidene)amino]oxane-2-carboxylate

> <JCHEM_LOGP>
14.471022593

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.9253413987003714

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7177149941032974

> <JCHEM_PKA_STRONGEST_BASIC>
-3.635154717713214

> <JCHEM_POLAR_SURFACE_AREA>
321.87000000000006

> <JCHEM_REFRACTIVITY>
406.76009999999985

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-{[(2R,3S,4R,5R,6R)-4-hydroxy-6-{[hydroxy([hydroxy([(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]oxy)phosphoryl]oxy)phosphoryl]oxy}-2-(hydroxymethyl)-5-[(1-oxidoethylidene)amino]oxan-3-yl]oxy}-5-[(1-oxidoethylidene)amino]oxane-2-carboxylate

> <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      37.343  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      36.009  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      30.675  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.006  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      26.674  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.005  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      25.340 -11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.005 -16.170   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.672  -9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  13.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      33.342  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      28.007  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      24.006  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      24.006  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.673 -10.010   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      22.673 -14.630   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      34.676  -0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      32.008  -0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      29.341  -0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      26.674  -0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      25.340  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      24.006  -4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      25.340  -6.930   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      22.673  -6.930   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      21.339  -9.240   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      22.673 -11.550   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      24.006 -13.860   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      36.009  -0.770   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      30.675  -0.770   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      25.340  -0.770   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      25.340  -5.390   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      21.339  -7.700   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      24.006 -12.320   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -1.334  13.090   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   72  N   UNK     0      -1.334  11.550   0.000  0.00  0.00           N+0
HETATM   73  N   UNK     0      -4.001   3.850   0.000  0.00  0.00           N+0
HETATM   74  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      -2.667  13.860   0.000  0.00  0.00           O-1
HETATM   76  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O-1
HETATM   77  O   UNK     0      -4.001  13.090   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      -6.668  11.550   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      -6.668   6.930   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      -8.002   9.240   0.000  0.00  0.00           O-1
HETATM   82  O   UNK     0       2.874  -0.770   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      -0.206  -0.770   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0       0.770   2.874   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      -0.770   0.206   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0      -4.001   8.470   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0       1.334   0.770   0.000  0.00  0.00           O+0
HETATM   92  P   UNK     0       1.334  -0.770   0.000  0.00  0.00           P+0
HETATM   93  P   UNK     0      -0.000   1.540   0.000  0.00  0.00           P+0
HETATM   94  H   UNK     0      29.341   1.540   0.000  0.00  0.00           H+0
HETATM   95  H   UNK     0      26.674  -3.080   0.000  0.00  0.00           H+0
HETATM   96  H   UNK     0      26.674  -7.700   0.000  0.00  0.00           H+0
HETATM   97  H   UNK     0      20.005 -10.010   0.000  0.00  0.00           H+0
HETATM   98  H   UNK     0      25.340 -14.630   0.000  0.00  0.00           H+0
HETATM   99  H   UNK     0      17.338 -14.630   0.000  0.00  0.00           H+0
HETATM  100  H   UNK     0      16.004  -7.700   0.000  0.00  0.00           H+0
HETATM  101  H   UNK     0       9.336 -10.010   0.000  0.00  0.00           H+0
HETATM  102  H   UNK     0       8.002  -3.080   0.000  0.00  0.00           H+0
HETATM  103  H   UNK     0       1.334  -5.390   0.000  0.00  0.00           H+0
HETATM  104  H   UNK     0       0.000   7.700   0.000  0.00  0.00           H+0
HETATM  105  H   UNK     0      -2.667  12.320   0.000  0.00  0.00           H+0
HETATM  106  H   UNK     0      -4.001   5.390   0.000  0.00  0.00           H+0
HETATM  107  H   UNK     0      -5.335  12.320   0.000  0.00  0.00           H+0
HETATM  108  H   UNK     0      -2.667   7.700   0.000  0.00  0.00           H+0
HETATM  109  H   UNK     0      -4.001  10.010   0.000  0.00  0.00           H+0
HETATM  110  H   UNK     0      -1.334   5.390   0.000  0.00  0.00           H+0
HETATM  111  H   UNK     0      -6.668  10.010   0.000  0.00  0.00           H+0
HETATM  112  H   UNK     0      -1.334  10.010   0.000  0.00  0.00           H+0
HETATM  113  H   UNK     0      -2.667   3.080   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   59                                                            
CONECT   14   60                                                            
CONECT   15   25   26                                                       
CONECT   16   27   28                                                       
CONECT   17   29   30                                                       
CONECT   18   31   32                                                       
CONECT   19   33   34                                                       
CONECT   20   35   36                                                       
CONECT   21   37   38                                                       
CONECT   22   39   40                                                       
CONECT   23   41   42                                                       
CONECT   24   43   44                                                       
CONECT   25   15   48                                                       
CONECT   26   15   49                                                       
CONECT   27   16   49   94                                                  
CONECT   28   16   50                                                       
CONECT   29   17   50   95                                                  
CONECT   30   17   51                                                       
CONECT   31   18   51   96                                                  
CONECT   32   18   52                                                       
CONECT   33   19   52   97                                                  
CONECT   34   19   53                                                       
CONECT   35   20   53   98                                                  
CONECT   36   20   54                                                       
CONECT   37   21   54   99                                                  
CONECT   38   21   55                                                       
CONECT   39   22   55  100                                                  
CONECT   40   22   56                                                       
CONECT   41   23   56  101                                                  
CONECT   42   23   57                                                       
CONECT   43   24   57  102                                                  
CONECT   44   24   58                                                       
CONECT   45   46   58  103                                                  
CONECT   46   45   86                                                       
CONECT   47   61   74                                                       
CONECT   48    1    2   25                                                  
CONECT   49    3   26   27                                                  
CONECT   50    4   28   29                                                  
CONECT   51    5   30   31                                                  
CONECT   52    6   32   33                                                  
CONECT   53    7   34   35                                                  
CONECT   54    8   36   37                                                  
CONECT   55    9   38   39                                                  
CONECT   56   10   40   41                                                  
CONECT   57   11   42   43                                                  
CONECT   58   12   44   45                                                  
CONECT   59   13   72   75                                                  
CONECT   60   14   73   76                                                  
CONECT   61   47   67   87  104                                             
CONECT   62   64   70   72  105                                             
CONECT   63   65   71   73  106                                             
CONECT   64   62   66   77  107                                             
CONECT   65   63   67   78  108                                             
CONECT   66   64   68   79  109                                             
CONECT   67   61   65   88  110                                             
CONECT   68   66   69   89  111                                             
CONECT   69   68   80   81                                                  
CONECT   70   62   88   89  112                                             
CONECT   71   63   87   90  113                                             
CONECT   72   59   62                                                       
CONECT   73   60   63                                                       
CONECT   74   47                                                            
CONECT   75   59                                                            
CONECT   76   60                                                            
CONECT   77   64                                                            
CONECT   78   65                                                            
CONECT   79   66                                                            
CONECT   80   69                                                            
CONECT   81   69                                                            
CONECT   82   92                                                            
CONECT   83   92                                                            
CONECT   84   93                                                            
CONECT   85   93                                                            
CONECT   86   46   92                                                       
CONECT   87   61   71                                                       
CONECT   88   67   70                                                       
CONECT   89   68   70                                                       
CONECT   90   71   93                                                       
CONECT   91   92   93                                                       
CONECT   92   82   83   86   91                                             
CONECT   93   84   85   90   91                                             
CONECT   94   27                                                            
CONECT   95   29                                                            
CONECT   96   31                                                            
CONECT   97   33                                                            
CONECT   98   35                                                            
CONECT   99   37                                                            
CONECT  100   39                                                            
CONECT  101   41                                                            
CONECT  102   43                                                            
CONECT  103   45                                                            
CONECT  104   61                                                            
CONECT  105   62                                                            
CONECT  106   63                                                            
CONECT  107   64                                                            
CONECT  108   65                                                            
CONECT  109   66                                                            
CONECT  110   67                                                            
CONECT  111   68                                                            
CONECT  112   70                                                            
CONECT  113   71                                                            
MASTER        0    0    0    0    0    0    0    0  113    0  228    0
END

Synonyms

Value	Source
beta-D-ManNAcA-(1->4)-alpha-D-glcnac-di-trans,octa-cis-undecaprenyl diphosphate	ChEBI
beta-D-ManNAcA-(1->4)-D-glcnac-undecaprenyl diphosphate(3-)	ChEBI
C55-PP-GlcNAc-mannaca(3-)	ChEBI
Lipid II(3-)	ChEBI
ManNAcA-glcnac-PP-lipid(3-)	ChEBI
ManNAcA-glcnac-pyrophosphorylundecaprenol(3-)	ChEBI
N-Acetyl-beta-D-mannosaminouronyl-(1->4)-N-acetyl-alpha-D-glucosaminyl-diphospho-di-trans,octa-cis-undecaprenol(3-)	ChEBI
N-Acetyl-glucosaminyl-N-acetyl-mannosaminuronate undecaprenyl pyrophosphate(3-)	ChEBI
Undecaprenyl-diphospho-N-acetylglucosamine-N-acetylmannosaminuronate(3-)	ChEBI
b-D-ManNAcA-(1->4)-a-D-glcnac-di-trans,octa-cis-undecaprenyl diphosphate	Generator
b-D-ManNAcA-(1->4)-a-D-glcnac-di-trans,octa-cis-undecaprenyl diphosphoric acid	Generator
beta-D-ManNAcA-(1->4)-alpha-D-glcnac-di-trans,octa-cis-undecaprenyl diphosphoric acid	Generator
Β-D-mannaca-(1->4)-α-D-glcnac-di-trans,octa-cis-undecaprenyl diphosphate	Generator
Β-D-mannaca-(1->4)-α-D-glcnac-di-trans,octa-cis-undecaprenyl diphosphoric acid	Generator
b-D-ManNAcA-(1->4)-D-glcnac-undecaprenyl diphosphate(3-)	Generator
b-D-ManNAcA-(1->4)-D-glcnac-undecaprenyl diphosphoric acid(3-)	Generator
beta-D-ManNAcA-(1->4)-D-glcnac-undecaprenyl diphosphoric acid(3-)	Generator
Β-D-mannaca-(1->4)-D-glcnac-undecaprenyl diphosphate(3-)	Generator
Β-D-mannaca-(1->4)-D-glcnac-undecaprenyl diphosphoric acid(3-)	Generator
N-Acetyl-b-D-mannosaminouronyl-(1->4)-N-acetyl-a-D-glucosaminyl-diphospho-di-trans,octa-cis-undecaprenol(3-)	Generator
N-Acetyl-β-D-mannosaminouronyl-(1->4)-N-acetyl-α-D-glucosaminyl-diphospho-di-trans,octa-cis-undecaprenol(3-)	Generator
N-Acetyl-glucosaminyl-N-acetyl-mannosaminuronic acid undecaprenyl pyrophosphoric acid(3-)	Generator
Undecaprenyl-diphospho-N-acetylglucosamine-N-acetylmannosaminuronic acid(3-)	Generator
b-D-ManNAcA-(1->4)-a-D-glcnac-1-diphospho-ditrans,polycis-undecaprenol(3-)	Generator
Β-D-mannaca-(1->4)-α-D-glcnac-1-diphospho-ditrans,polycis-undecaprenol(3-)	Generator

Molecular Formula

C₇₁H₁₁₃N₂O₁₈P₂

Average Mass

1344.63

Monoisotopic Mass

1343.748009542

IUPAC Name

(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-{[(2R,3S,4R,5R,6R)-4-hydroxy-6-{[hydroxy({[hydroxy({[(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]oxy})phosphoryl]oxy})phosphoryl]oxy}-2-(hydroxymethyl)-5-[(1-oxidoethylidene)amino]oxan-3-yl]oxy}-5-[(1-oxidoethylidene)amino]oxane-2-carboxylate

Traditional Name

(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-{[(2R,3S,4R,5R,6R)-4-hydroxy-6-{[hydroxy([hydroxy([(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]oxy)phosphoryl]oxy)phosphoryl]oxy}-2-(hydroxymethyl)-5-[(1-oxidoethylidene)amino]oxan-3-yl]oxy}-5-[(1-oxidoethylidene)amino]oxane-2-carboxylate

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])(C([O-])=O)[C@@]([H])(O)[C@]([H])(O)[C@]2([H])N=C(C)[O-])[C@]([H])(O)[C@@]1([H])N=C(C)[O-])=C(\C)CCC=C(C)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)/p-3/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-YETNCWQZSA-K

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
Hydroxy acid
Organic phosphoric acid derivative
Oxane
Phosphoric acid ester
Alkyl phosphate
Pyran
Acetamide
Secondary alcohol
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Organoheterocyclic compound
Carboxylic acid
Oxacycle
Monocarboxylic acid or derivatives
Acetal
Organic nitrogen compound
Primary alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Alcohol
Organonitrogen compound
Carbonyl group
Organooxygen compound
Organic anion
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

carbohydrate acid derivative anion (CHEBI:61495 )
monocarboxylic acid anion (CHEBI:61495 )
organophosphate oxoanion (CHEBI:61495 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	14.47	ChemAxon
pKa (Strongest Acidic)	1.72	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	321.87 Å²	ChemAxon
Rotatable Bond Count	43	ChemAxon
Refractivity	406.76 m³·mol⁻¹	ChemAxon
Polarizability	144.01 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

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

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

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	Proteobacteria	63	Human ; Human feces

Exposure Sources

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

26332243

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

44229184

PDB ID

Not Available

ChEBI ID

61495

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 beta-D-ManNAcA-(1->4)-alpha-D-GlcNAc-di-trans,octa-cis-undecaprenyl diphosphate (MMDBc0055767)

MOL for #<Metabolite:0x00007fdb2c1818e8>

3D MOL for #<Metabolite:0x00007fdb2c1818e8>

3D SDF for #<Metabolite:0x00007fdb2c1818e8>

3D-SDF for #<Metabolite:0x00007fdb2c1818e8>

PDB for #<Metabolite:0x00007fdb2c1818e8>

3D PDB for #<Metabolite:0x00007fdb2c1818e8>

SMILES for #<Metabolite:0x00007fdb2c1818e8>

INCHI for #<Metabolite:0x00007fdb2c1818e8>

Structure for #<Metabolite:0x00007fdb2c1818e8>

3D Structure for #<Metabolite:0x00007fdb2c1818e8>