MiMeDB: Showing metabocard for N-acetyl-alpha-D-galactosaminyl-(1->3)-N,N'-diacetyl-alpha-D-bacillosaminyl-tri-trans,hepta-cis-undecaprenyl diphosphate (MMDBc0056119)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:17:11 UTC

Update Date

2022-08-12 20:09:35 UTC

Metabolite ID

MMDBc0056119

Metabolite Identification

Common Name

N-acetyl-alpha-D-galactosaminyl-(1->3)-N,N'-diacetyl-alpha-D-bacillosaminyl-tri-trans,hepta-cis-undecaprenyl diphosphate

Description

N-acetyl-alpha-D-galactosaminyl-(1->3)-N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate(2-), also known as a-D-galnac-(1->3)-a-D-dinacbac-tritrans,heptacis-undecaprenyl diphosphoric acid, 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 N-acetyl-alpha-D-galactosaminyl-(1->3)-N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate(2-).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172222172D          

114115  0  0  1  0            999 V2000
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 71112  1  6  0  0  0
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M  CHG  2  78  -1  79  -1
M  END


  Mrv1652306172222172D          

114115  0  0  1  0            999 V2000
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1460   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  78  -1  79  -1
M  END
> <DATABASE_ID>
MMDBc0056119

> <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])(C)[C@@]([H])(N=C(C)[O-])[C@]([H])(O[C@@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]2([H])N=C(C)[O-])[C@@]1([H])N=C(C)O)=C(\C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C73H121N3O16P2/c1-50(2)27-17-28-51(3)29-18-30-52(4)31-19-32-53(5)33-20-34-54(6)35-21-36-55(7)37-22-38-56(8)39-23-40-57(9)41-24-42-58(10)43-25-44-59(11)45-26-46-60(12)47-48-87-93(83,84)92-94(85,86)91-73-68(76-64(16)80)71(66(61(13)88-73)74-62(14)78)90-72-67(75-63(15)79)70(82)69(81)65(49-77)89-72/h27,29,31,33,35,37,39,41,43,45,47,61,65-73,77,81-82H,17-26,28,30,32,34,36,38,40,42,44,46,48-49H2,1-16H3,(H,74,78)(H,75,79)(H,76,80)(H,83,84)(H,85,86)/p-2/b51-29+,52-31+,53-33+,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-,60-47-/t61-,65-,66-,67-,68-,69+,70-,71+,72-,73-/m1/s1

> <INCHI_KEY>
XKBQJSBUHZIVDD-SKYXNNIUSA-L

> <FORMULA>
C73H119N3O16P2

> <MOLECULAR_WEIGHT>
1356.709

> <EXACT_MASS>
1355.80765592

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
213

> <JCHEM_AVERAGE_POLARIZABILITY>
149.37911554342264

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R,3R,4S,5R,6R)-4-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(1-oxidoethylidene)amino]oxan-2-yl]oxy}-6-{[hydroxy({[hydroxy({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,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}-5-[(1-hydroxyethylidene)amino]-2-methyloxan-3-yl]ethanecarboximidate

> <JCHEM_LOGP>
14.870905912768848

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.218435372257634

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5783397081763129

> <JCHEM_PKA_STRONGEST_BASIC>
2.309644033813584

> <JCHEM_POLAR_SURFACE_AREA>
294.1

> <JCHEM_REFRACTIVITY>
406.1349

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R,3R,4S,5R,6R)-4-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(1-oxidoethylidene)amino]oxan-2-yl]oxy}-6-{[hydroxy([hydroxy([(2Z,6Z,10Z,14Z,18Z,22Z,26Z,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}-5-[(1-hydroxyethylidene)amino]-2-methyloxan-3-yl]ethanecarboximidate

> <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       9.336  11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.670   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.005  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.673  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.673 -11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.338 -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       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.000  10.780   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.336   8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      20.005  -5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.005 -10.010   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.672  -4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      20.005  -6.930   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      21.339  -9.240   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      20.005 -11.550   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      21.339  -7.700   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      21.339 -12.320   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      17.338 -14.630   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       4.001  -5.390   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      -0.000   9.240   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   74  N   UNK     0      -1.334   8.470   0.000  0.00  0.00           N+0
HETATM   75  N   UNK     0      -6.668   8.470   0.000  0.00  0.00           N+0
HETATM   76  N   UNK     0      -4.001   3.850   0.000  0.00  0.00           N+0
HETATM   77  O   UNK     0      -1.334  13.090   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O-1
HETATM   79  O   UNK     0      -8.002  10.780   0.000  0.00  0.00           O-1
HETATM   80  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      -4.001  13.090   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      -6.668  11.550   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0       2.874  -0.770   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      -0.206  -0.770   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0       0.770   2.874   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0      -0.770   0.206   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      -0.000   4.620   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0       1.334   0.770   0.000  0.00  0.00           O+0
HETATM   93  P   UNK     0       1.334  -0.770   0.000  0.00  0.00           P+0
HETATM   94  P   UNK     0      -0.000   1.540   0.000  0.00  0.00           P+0
HETATM   95  H   UNK     0      12.003   3.850   0.000  0.00  0.00           H+0
HETATM   96  H   UNK     0      14.670  -0.770   0.000  0.00  0.00           H+0
HETATM   97  H   UNK     0      17.338  -5.390   0.000  0.00  0.00           H+0
HETATM   98  H   UNK     0      22.673 -10.010   0.000  0.00  0.00           H+0
HETATM   99  H   UNK     0      22.673 -14.630   0.000  0.00  0.00           H+0
HETATM  100  H   UNK     0      14.670 -14.630   0.000  0.00  0.00           H+0
HETATM  101  H   UNK     0      16.004  -7.700   0.000  0.00  0.00           H+0
HETATM  102  H   UNK     0       9.336 -10.010   0.000  0.00  0.00           H+0
HETATM  103  H   UNK     0       8.002  -3.080   0.000  0.00  0.00           H+0
HETATM  104  H   UNK     0       1.334  -5.390   0.000  0.00  0.00           H+0
HETATM  105  H   UNK     0       0.000   7.700   0.000  0.00  0.00           H+0
HETATM  106  H   UNK     0      -2.667  12.320   0.000  0.00  0.00           H+0
HETATM  107  H   UNK     0      -2.667   7.700   0.000  0.00  0.00           H+0
HETATM  108  H   UNK     0      -6.668  10.010   0.000  0.00  0.00           H+0
HETATM  109  H   UNK     0      -4.001   5.390   0.000  0.00  0.00           H+0
HETATM  110  H   UNK     0      -5.335  12.320   0.000  0.00  0.00           H+0
HETATM  111  H   UNK     0      -4.001  10.010   0.000  0.00  0.00           H+0
HETATM  112  H   UNK     0      -1.334   5.390   0.000  0.00  0.00           H+0
HETATM  113  H   UNK     0      -5.335   7.700   0.000  0.00  0.00           H+0
HETATM  114  H   UNK     0      -2.667   3.080   0.000  0.00  0.00           H+0
CONECT    1   50                                                            
CONECT    2   50                                                            
CONECT    3   51                                                            
CONECT    4   52                                                            
CONECT    5   53                                                            
CONECT    6   54                                                            
CONECT    7   55                                                            
CONECT    8   56                                                            
CONECT    9   57                                                            
CONECT   10   58                                                            
CONECT   11   59                                                            
CONECT   12   60                                                            
CONECT   13   61                                                            
CONECT   14   62                                                            
CONECT   15   63                                                            
CONECT   16   64                                                            
CONECT   17   27   28                                                       
CONECT   18   29   30                                                       
CONECT   19   31   32                                                       
CONECT   20   33   34                                                       
CONECT   21   35   36                                                       
CONECT   22   37   38                                                       
CONECT   23   39   40                                                       
CONECT   24   41   42                                                       
CONECT   25   43   44                                                       
CONECT   26   45   46                                                       
CONECT   27   17   50                                                       
CONECT   28   17   51                                                       
CONECT   29   18   51   95                                                  
CONECT   30   18   52                                                       
CONECT   31   19   52   96                                                  
CONECT   32   19   53                                                       
CONECT   33   20   53   97                                                  
CONECT   34   20   54                                                       
CONECT   35   21   54   98                                                  
CONECT   36   21   55                                                       
CONECT   37   22   55   99                                                  
CONECT   38   22   56                                                       
CONECT   39   23   56  100                                                  
CONECT   40   23   57                                                       
CONECT   41   24   57  101                                                  
CONECT   42   24   58                                                       
CONECT   43   25   58  102                                                  
CONECT   44   25   59                                                       
CONECT   45   26   59  103                                                  
CONECT   46   26   60                                                       
CONECT   47   48   60  104                                                  
CONECT   48   47   87                                                       
CONECT   49   65   77                                                       
CONECT   50    1    2   27                                                  
CONECT   51    3   28   29                                                  
CONECT   52    4   30   31                                                  
CONECT   53    5   32   33                                                  
CONECT   54    6   34   35                                                  
CONECT   55    7   36   37                                                  
CONECT   56    8   38   39                                                  
CONECT   57    9   40   41                                                  
CONECT   58   10   42   43                                                  
CONECT   59   11   44   45                                                  
CONECT   60   12   46   47                                                  
CONECT   61   13   66   88  105                                             
CONECT   62   14   74   78                                                  
CONECT   63   15   75   79                                                  
CONECT   64   16   76   80                                                  
CONECT   65   49   69   89  106                                             
CONECT   66   61   71   74  107                                             
CONECT   67   70   72   75  108                                             
CONECT   68   71   73   76  109                                             
CONECT   69   65   70   81  110                                             
CONECT   70   67   69   82  111                                             
CONECT   71   66   68   90  112                                             
CONECT   72   67   89   90  113                                             
CONECT   73   68   88   91  114                                             
CONECT   74   62   66                                                       
CONECT   75   63   67                                                       
CONECT   76   64   68                                                       
CONECT   77   49                                                            
CONECT   78   62                                                            
CONECT   79   63                                                            
CONECT   80   64                                                            
CONECT   81   69                                                            
CONECT   82   70                                                            
CONECT   83   93                                                            
CONECT   84   93                                                            
CONECT   85   94                                                            
CONECT   86   94                                                            
CONECT   87   48   93                                                       
CONECT   88   61   73                                                       
CONECT   89   65   72                                                       
CONECT   90   71   72                                                       
CONECT   91   73   94                                                       
CONECT   92   93   94                                                       
CONECT   93   83   84   87   92                                             
CONECT   94   85   86   91   92                                             
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   47                                                            
CONECT  105   61                                                            
CONECT  106   65                                                            
CONECT  107   66                                                            
CONECT  108   67                                                            
CONECT  109   68                                                            
CONECT  110   69                                                            
CONECT  111   70                                                            
CONECT  112   71                                                            
CONECT  113   72                                                            
CONECT  114   73                                                            
MASTER        0    0    0    0    0    0    0    0  114    0  230    0
END

Synonyms

Value	Source
alpha-D-GalNAc-(1->3)-alpha-D-dinacbac-tritrans,heptacis-undecaprenyl diphosphate	ChEBI
alpha-D-GalNAc-(1->3)-alpha-D-dinacbac-tritrans,heptacis-undecaprenyl diphosphate(2-)	ChEBI
N-Acetyl-alpha-D-galactosaminyl-(1->3)-N,n'-diacetyl-alpha-D-bacillosaminyl-tri-trans,hepta-cis-undecaprenyl diphosphate	ChEBI
N-Acetyl-alpha-D-galactosaminyl-(1->3)-N,n'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate	ChEBI
a-D-GalNAc-(1->3)-a-D-dinacbac-tritrans,heptacis-undecaprenyl diphosphate	Generator
a-D-GalNAc-(1->3)-a-D-dinacbac-tritrans,heptacis-undecaprenyl diphosphoric acid	Generator
alpha-D-GalNAc-(1->3)-alpha-D-dinacbac-tritrans,heptacis-undecaprenyl diphosphoric acid	Generator
Α-D-galnac-(1->3)-α-D-dinacbac-tritrans,heptacis-undecaprenyl diphosphate	Generator
Α-D-galnac-(1->3)-α-D-dinacbac-tritrans,heptacis-undecaprenyl diphosphoric acid	Generator
a-D-GalNAc-(1->3)-a-D-dinacbac-tritrans,heptacis-undecaprenyl diphosphate(2-)	Generator
a-D-GalNAc-(1->3)-a-D-dinacbac-tritrans,heptacis-undecaprenyl diphosphoric acid(2-)	Generator
alpha-D-GalNAc-(1->3)-alpha-D-dinacbac-tritrans,heptacis-undecaprenyl diphosphoric acid(2-)	Generator
Α-D-galnac-(1->3)-α-D-dinacbac-tritrans,heptacis-undecaprenyl diphosphate(2-)	Generator
Α-D-galnac-(1->3)-α-D-dinacbac-tritrans,heptacis-undecaprenyl diphosphoric acid(2-)	Generator
N-Acetyl-a-D-galactosaminyl-(1->3)-N,n'-diacetyl-a-D-bacillosaminyl-tri-trans,hepta-cis-undecaprenyl diphosphate	Generator
N-Acetyl-a-D-galactosaminyl-(1->3)-N,n'-diacetyl-a-D-bacillosaminyl-tri-trans,hepta-cis-undecaprenyl diphosphoric acid	Generator
N-Acetyl-alpha-D-galactosaminyl-(1->3)-N,n'-diacetyl-alpha-D-bacillosaminyl-tri-trans,hepta-cis-undecaprenyl diphosphoric acid	Generator
N-Acetyl-α-D-galactosaminyl-(1->3)-N,n'-diacetyl-α-D-bacillosaminyl-tri-trans,hepta-cis-undecaprenyl diphosphate	Generator
N-Acetyl-α-D-galactosaminyl-(1->3)-N,n'-diacetyl-α-D-bacillosaminyl-tri-trans,hepta-cis-undecaprenyl diphosphoric acid	Generator
N-Acetyl-a-D-galactosaminyl-(1->3)-N,n'-diacetyl-a-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate	Generator
N-Acetyl-a-D-galactosaminyl-(1->3)-N,n'-diacetyl-a-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphoric acid	Generator
N-Acetyl-alpha-D-galactosaminyl-(1->3)-N,n'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphoric acid	Generator
N-Acetyl-α-D-galactosaminyl-(1->3)-N,n'-diacetyl-α-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate	Generator
N-Acetyl-α-D-galactosaminyl-(1->3)-N,n'-diacetyl-α-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphoric acid	Generator
N-Acetyl-a-D-galactosaminyl-(1->3)-N,n'-diacetyl-a-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate(2-)	Generator
N-Acetyl-a-D-galactosaminyl-(1->3)-N,n'-diacetyl-a-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphoric acid(2-)	Generator
N-Acetyl-alpha-D-galactosaminyl-(1->3)-N,n'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphoric acid(2-)	Generator
N-Acetyl-α-D-galactosaminyl-(1->3)-N,n'-diacetyl-α-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate(2-)	Generator
N-Acetyl-α-D-galactosaminyl-(1->3)-N,n'-diacetyl-α-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphoric acid(2-)	Generator

Molecular Formula

C₇₃H₁₁₉N₃O₁₆P₂

Average Mass

1356.709

Monoisotopic Mass

1355.80765592

IUPAC Name

N-[(2R,3R,4S,5R,6R)-4-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(1-oxidoethylidene)amino]oxan-2-yl]oxy}-6-{[hydroxy({[hydroxy({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,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}-5-[(1-hydroxyethylidene)amino]-2-methyloxan-3-yl]ethanecarboximidate

Traditional Name

N-[(2R,3R,4S,5R,6R)-4-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(1-oxidoethylidene)amino]oxan-2-yl]oxy}-6-{[hydroxy([hydroxy([(2Z,6Z,10Z,14Z,18Z,22Z,26Z,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}-5-[(1-hydroxyethylidene)amino]-2-methyloxan-3-yl]ethanecarboximidate

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])(C)[C@@]([H])(N=C(C)[O-])[C@]([H])(O[C@@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]2([H])N=C(C)[O-])[C@@]1([H])N=C(C)O)=C(\C)CCC=C(C)C

InChI Identifier

InChI=1S/C73H121N3O16P2/c1-50(2)27-17-28-51(3)29-18-30-52(4)31-19-32-53(5)33-20-34-54(6)35-21-36-55(7)37-22-38-56(8)39-23-40-57(9)41-24-42-58(10)43-25-44-59(11)45-26-46-60(12)47-48-87-93(83,84)92-94(85,86)91-73-68(76-64(16)80)71(66(61(13)88-73)74-62(14)78)90-72-67(75-63(15)79)70(82)69(81)65(49-77)89-72/h27,29,31,33,35,37,39,41,43,45,47,61,65-73,77,81-82H,17-26,28,30,32,34,36,38,40,42,44,46,48-49H2,1-16H3,(H,74,78)(H,75,79)(H,76,80)(H,83,84)(H,85,86)/p-2/b51-29+,52-31+,53-33+,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-,60-47-/t61-,65-,66-,67-,68-,69+,70-,71+,72-,73-/m1/s1

InChI Key

XKBQJSBUHZIVDD-SKYXNNIUSA-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
Polyprenyl monophosphate
Polyprenyl phosphate skeleton
N-acyl-alpha-hexosamine
Glycosyl compound
O-glycosyl compound
Isoprenoid phosphate
Monosaccharide phosphate
Organic pyrophosphate
Monosaccharide
Organic phosphoric acid derivative
Oxane
Phosphoric acid ester
Alkyl phosphate
Acetamide
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Acetal
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Primary alcohol
Organic anion
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

organophosphate oxoanion (CHEBI:68652 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	14.87	ChemAxon
pKa (Strongest Acidic)	1.58	ChemAxon
pKa (Strongest Basic)	2.31	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	294.1 Å²	ChemAxon
Rotatable Bond Count	43	ChemAxon
Refractivity	406.13 m³·mol⁻¹	ChemAxon
Polarizability	149.38 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	1	Human ; Human feces

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

28533250

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

70678970

PDB ID

Not Available

ChEBI ID

68652

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 N-acetyl-alpha-D-galactosaminyl-(1->3)-N,N'-diacetyl-alpha-D-bacillosaminyl-tri-trans,hepta-cis-undecaprenyl diphosphate (MMDBc0056119)

MOL for #<Metabolite:0x00007fecdb85bb58>

3D MOL for #<Metabolite:0x00007fecdb85bb58>

3D SDF for #<Metabolite:0x00007fecdb85bb58>

3D-SDF for #<Metabolite:0x00007fecdb85bb58>

PDB for #<Metabolite:0x00007fecdb85bb58>

3D PDB for #<Metabolite:0x00007fecdb85bb58>

SMILES for #<Metabolite:0x00007fecdb85bb58>

INCHI for #<Metabolite:0x00007fecdb85bb58>

Structure for #<Metabolite:0x00007fecdb85bb58>

3D Structure for #<Metabolite:0x00007fecdb85bb58>