MiMeDB: Showing metabocard for N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosaminyl-(1->3)-N,N'-diacetyl-alpha-D-bacillosaminyl-tri-trans,heptacis-undecaprenyl diphosphate (MMDBc0056120)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:17:14 UTC

Update Date

2022-08-12 20:09:35 UTC

Metabolite ID

MMDBc0056120

Metabolite Identification

Common Name

N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosaminyl-(1->3)-N,N'-diacetyl-alpha-D-bacillosaminyl-tri-trans,heptacis-undecaprenyl diphosphate

Description

alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate(2-) 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 alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate(2-).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172222172D          

133135  0  0  1  0            999 V2000
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   -1.7309  -18.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  88  -1  89  -1
M  END


  Mrv1652306172222172D          

133135  0  0  1  0            999 V2000
   -1.7309  -19.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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[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@@]3([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]3([H])N=C(C)[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/C81H134N4O21P2/c1-52(2)28-18-29-53(3)30-19-31-54(4)32-20-33-55(5)34-21-35-56(6)36-22-37-57(7)38-23-39-58(8)40-24-41-59(9)42-25-43-60(10)44-26-45-61(11)46-27-47-62(12)48-49-99-107(95,96)106-108(97,98)105-81-73(85-67(17)91)78(70(63(13)100-81)82-64(14)88)104-80-72(84-66(16)90)76(94)77(69(51-87)102-80)103-79-71(83-65(15)89)75(93)74(92)68(50-86)101-79/h28,30,32,34,36,38,40,42,44,46,48,63,68-81,86-87,92-94H,18-27,29,31,33,35,37,39,41,43,45,47,49-51H2,1-17H3,(H,82,88)(H,83,89)(H,84,90)(H,85,91)(H,95,96)(H,97,98)/p-2/b53-30+,54-32+,55-34+,56-36-,57-38-,58-40-,59-42-,60-44-,61-46-,62-48-/t63-,68-,69-,70-,71-,72-,73-,74+,75-,76-,77+,78+,79-,80-,81-/m1/s1

> <INCHI_KEY>
YKMPJLRXZZMPEK-PTNPFIJJSA-L

> <FORMULA>
C81H132N4O21P2

> <MOLECULAR_WEIGHT>
1559.903

> <EXACT_MASS>
1558.887028442

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
240

> <JCHEM_AVERAGE_POLARIZABILITY>
168.88048162475633

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R,3R,4S,5R,6R)-4-{[(2S,3R,4R,5R,6R)-5-{[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(1-oxidoethylidene)amino]oxan-2-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)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>
13.667388743901292

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2086005937865845

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2641414790295595

> <JCHEM_PKA_STRONGEST_BASIC>
1.5634937818545287

> <JCHEM_POLAR_SURFACE_AREA>
385.6100000000001

> <JCHEM_REFRACTIVITY>
450.1712

> <JCHEM_ROTATABLE_BOND_COUNT>
47

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R,3R,4S,5R,6R)-4-{[(2S,3R,4R,5R,6R)-5-{[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(1-oxidoethylidene)amino]oxan-2-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)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      -3.231 -36.779   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.231 -34.112   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.851 -31.445   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.471 -28.777   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -19.401 -27.444   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -21.711 -23.443   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -14.781 -24.776   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -19.401 -19.442   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -12.471 -18.108   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -14.781 -11.439   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.851 -10.106   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -10.161  -3.437   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.311 -34.112   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -10.931 -31.445   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -15.551 -28.777   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -17.861 -24.776   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -17.861 -22.109   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -15.551 -20.775   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -15.551 -18.108   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -13.241 -14.107   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -10.931 -10.106   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.621  -6.105   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.541 -35.446   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.851 -34.112   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -10.161 -32.778   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -12.471 -31.445   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -14.781 -30.111   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -17.091 -28.777   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -17.091 -26.110   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -19.401 -24.776   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -19.401 -22.109   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -17.091 -23.443   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -14.781 -22.109   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -17.091 -20.775   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -17.091 -18.108   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -14.781 -16.774   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -12.471 -15.440   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -12.471 -12.773   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -12.471 -10.106   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -10.161  -8.772   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -7.851  -7.438   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -7.851  -4.771   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -7.851  -2.104   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -6.311  -2.104   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -4.001 -35.446   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -8.621 -32.778   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -13.241 -30.111   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -17.861 -27.444   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -20.171 -23.443   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -15.551 -23.443   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -17.861 -19.442   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -13.241 -16.774   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -13.241 -11.439   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -8.621  -8.772   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -8.621  -3.437   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   82  N   UNK     0      -1.334   8.470   0.000  0.00  0.00           N+0
HETATM   83  N   UNK     0       9.336   2.310   0.000  0.00  0.00           N+0
HETATM   84  N   UNK     0       4.001   8.470   0.000  0.00  0.00           N+0
HETATM   85  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM   86  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      -4.001   8.470   0.000  0.00  0.00           O-1
HETATM   89  O   UNK     0      10.669  -0.000   0.000  0.00  0.00           O-1
HETATM   90  O   UNK     0       5.335  10.780   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0       1.960   0.903   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0      -2.461  -0.770   0.000  0.00  0.00           O+0
HETATM   96  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   97  O   UNK     0      -3.437   2.874   0.000  0.00  0.00           O+0
HETATM   98  O   UNK     0      -1.897   0.206   0.000  0.00  0.00           O+0
HETATM   99  O   UNK     0      -5.541  -0.770   0.000  0.00  0.00           O+0
HETATM  100  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM  101  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM  102  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM  103  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM  104  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM  105  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM  106  O   UNK     0      -4.001   0.770   0.000  0.00  0.00           O+0
HETATM  107  P   UNK     0      -4.001  -0.770   0.000  0.00  0.00           P+0
HETATM  108  P   UNK     0      -2.667   1.540   0.000  0.00  0.00           P+0
HETATM  109  H   UNK     0     -10.931 -34.112   0.000  0.00  0.00           H+0
HETATM  110  H   UNK     0     -15.551 -31.445   0.000  0.00  0.00           H+0
HETATM  111  H   UNK     0     -15.551 -26.110   0.000  0.00  0.00           H+0
HETATM  112  H   UNK     0     -20.171 -20.775   0.000  0.00  0.00           H+0
HETATM  113  H   UNK     0     -13.241 -22.109   0.000  0.00  0.00           H+0
HETATM  114  H   UNK     0     -17.861 -16.774   0.000  0.00  0.00           H+0
HETATM  115  H   UNK     0     -10.931 -15.440   0.000  0.00  0.00           H+0
HETATM  116  H   UNK     0     -13.241  -8.772   0.000  0.00  0.00           H+0
HETATM  117  H   UNK     0      -6.311  -7.438   0.000  0.00  0.00           H+0
HETATM  118  H   UNK     0      -8.621  -0.770   0.000  0.00  0.00           H+0
HETATM  119  H   UNK     0      -2.667   7.700   0.000  0.00  0.00           H+0
HETATM  120  H   UNK     0       5.335  -1.540   0.000  0.00  0.00           H+0
HETATM  121  H   UNK     0       5.335   3.080   0.000  0.00  0.00           H+0
HETATM  122  H   UNK     0       0.000   7.700   0.000  0.00  0.00           H+0
HETATM  123  H   UNK     0       9.336   0.770   0.000  0.00  0.00           H+0
HETATM  124  H   UNK     0       5.335   7.700   0.000  0.00  0.00           H+0
HETATM  125  H   UNK     0       1.334   5.390   0.000  0.00  0.00           H+0
HETATM  126  H   UNK     0       8.002  -1.540   0.000  0.00  0.00           H+0
HETATM  127  H   UNK     0       6.668   0.770   0.000  0.00  0.00           H+0
HETATM  128  H   UNK     0       6.668   5.390   0.000  0.00  0.00           H+0
HETATM  129  H   UNK     0       4.001   5.390   0.000  0.00  0.00           H+0
HETATM  130  H   UNK     0      -1.334   5.390   0.000  0.00  0.00           H+0
HETATM  131  H   UNK     0       8.002   3.080   0.000  0.00  0.00           H+0
HETATM  132  H   UNK     0       2.667   7.700   0.000  0.00  0.00           H+0
HETATM  133  H   UNK     0       0.000   3.080   0.000  0.00  0.00           H+0
CONECT    1   52                                                            
CONECT    2   52                                                            
CONECT    3   53                                                            
CONECT    4   54                                                            
CONECT    5   55                                                            
CONECT    6   56                                                            
CONECT    7   57                                                            
CONECT    8   58                                                            
CONECT    9   59                                                            
CONECT   10   60                                                            
CONECT   11   61                                                            
CONECT   12   62                                                            
CONECT   13   63                                                            
CONECT   14   64                                                            
CONECT   15   65                                                            
CONECT   16   66                                                            
CONECT   17   67                                                            
CONECT   18   28   29                                                       
CONECT   19   30   31                                                       
CONECT   20   32   33                                                       
CONECT   21   34   35                                                       
CONECT   22   36   37                                                       
CONECT   23   38   39                                                       
CONECT   24   40   41                                                       
CONECT   25   42   43                                                       
CONECT   26   44   45                                                       
CONECT   27   46   47                                                       
CONECT   28   18   52                                                       
CONECT   29   18   53                                                       
CONECT   30   19   53  109                                                  
CONECT   31   19   54                                                       
CONECT   32   20   54  110                                                  
CONECT   33   20   55                                                       
CONECT   34   21   55  111                                                  
CONECT   35   21   56                                                       
CONECT   36   22   56  112                                                  
CONECT   37   22   57                                                       
CONECT   38   23   57  113                                                  
CONECT   39   23   58                                                       
CONECT   40   24   58  114                                                  
CONECT   41   24   59                                                       
CONECT   42   25   59  115                                                  
CONECT   43   25   60                                                       
CONECT   44   26   60  116                                                  
CONECT   45   26   61                                                       
CONECT   46   27   61  117                                                  
CONECT   47   27   62                                                       
CONECT   48   49   62  118                                                  
CONECT   49   48   99                                                       
CONECT   50   68   86                                                       
CONECT   51   69   87                                                       
CONECT   52    1    2   28                                                  
CONECT   53    3   29   30                                                  
CONECT   54    4   31   32                                                  
CONECT   55    5   33   34                                                  
CONECT   56    6   35   36                                                  
CONECT   57    7   37   38                                                  
CONECT   58    8   39   40                                                  
CONECT   59    9   41   42                                                  
CONECT   60   10   43   44                                                  
CONECT   61   11   45   46                                                  
CONECT   62   12   47   48                                                  
CONECT   63   13   70  100  119                                             
CONECT   64   14   82   88                                                  
CONECT   65   15   83   89                                                  
CONECT   66   16   84   90                                                  
CONECT   67   17   85   91                                                  
CONECT   68   50   74  101  120                                             
CONECT   69   51   77  102  121                                             
CONECT   70   63   78   82  122                                             
CONECT   71   75   79   83  123                                             
CONECT   72   76   80   84  124                                             
CONECT   73   78   81   85  125                                             
CONECT   74   68   75   92  126                                             
CONECT   75   71   74   93  127                                             
CONECT   76   72   77   94  128                                             
CONECT   77   69   76  103  129                                             
CONECT   78   70   73  104  130                                             
CONECT   79   71  101  103  131                                             
CONECT   80   72  102  104  132                                             
CONECT   81   73  100  105  133                                             
CONECT   82   64   70                                                       
CONECT   83   65   71                                                       
CONECT   84   66   72                                                       
CONECT   85   67   73                                                       
CONECT   86   50                                                            
CONECT   87   51                                                            
CONECT   88   64                                                            
CONECT   89   65                                                            
CONECT   90   66                                                            
CONECT   91   67                                                            
CONECT   92   74                                                            
CONECT   93   75                                                            
CONECT   94   76                                                            
CONECT   95  107                                                            
CONECT   96  107                                                            
CONECT   97  108                                                            
CONECT   98  108                                                            
CONECT   99   49  107                                                       
CONECT  100   63   81                                                       
CONECT  101   68   79                                                       
CONECT  102   69   80                                                       
CONECT  103   77   79                                                       
CONECT  104   78   80                                                       
CONECT  105   81  108                                                       
CONECT  106  107  108                                                       
CONECT  107   95   96   99  106                                             
CONECT  108   97   98  105  106                                             
CONECT  109   30                                                            
CONECT  110   32                                                            
CONECT  111   34                                                            
CONECT  112   36                                                            
CONECT  113   38                                                            
CONECT  114   40                                                            
CONECT  115   42                                                            
CONECT  116   44                                                            
CONECT  117   46                                                            
CONECT  118   48                                                            
CONECT  119   63                                                            
CONECT  120   68                                                            
CONECT  121   69                                                            
CONECT  122   70                                                            
CONECT  123   71                                                            
CONECT  124   72                                                            
CONECT  125   73                                                            
CONECT  126   74                                                            
CONECT  127   75                                                            
CONECT  128   76                                                            
CONECT  129   77                                                            
CONECT  130   78                                                            
CONECT  131   79                                                            
CONECT  132   80                                                            
CONECT  133   81                                                            
MASTER        0    0    0    0    0    0    0    0  133    0  270    0
END

Synonyms

Value	Source
alpha-D-GalNAc-(1->4)-alpha-D-galnac-(1->3)-alpha-D-dinacbac-tritrans,heptacis-undecaprenyl diphosphate	ChEBI
N-Acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosaminyl-(1->3)-N,n'-diacetyl-alpha-D-bacillosaminyl-tri-trans,heptacis-undecaprenyl diphosphate	ChEBI
N-Acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosaminyl-(1->3)-N,n'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate	ChEBI
N-Acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosaminyl-(1->3)-N,n'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate(2-)	ChEBI
a-D-GalNAc-(1->4)-a-D-galnac-(1->3)-a-D-dinacbac-tritrans,heptacis-undecaprenyl diphosphate	Generator
a-D-GalNAc-(1->4)-a-D-galnac-(1->3)-a-D-dinacbac-tritrans,heptacis-undecaprenyl diphosphoric acid	Generator
alpha-D-GalNAc-(1->4)-alpha-D-galnac-(1->3)-alpha-D-dinacbac-tritrans,heptacis-undecaprenyl diphosphoric acid	Generator
Α-D-galnac-(1->4)-α-D-galnac-(1->3)-α-D-dinacbac-tritrans,heptacis-undecaprenyl diphosphate	Generator
Α-D-galnac-(1->4)-α-D-galnac-(1->3)-α-D-dinacbac-tritrans,heptacis-undecaprenyl diphosphoric acid	Generator
N-Acetyl-a-D-galactosaminyl-(1->4)-N-acetyl-a-D-galactosaminyl-(1->3)-N,n'-diacetyl-a-D-bacillosaminyl-tri-trans,heptacis-undecaprenyl diphosphate	Generator
N-Acetyl-a-D-galactosaminyl-(1->4)-N-acetyl-a-D-galactosaminyl-(1->3)-N,n'-diacetyl-a-D-bacillosaminyl-tri-trans,heptacis-undecaprenyl diphosphoric acid	Generator
N-Acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosaminyl-(1->3)-N,n'-diacetyl-alpha-D-bacillosaminyl-tri-trans,heptacis-undecaprenyl diphosphoric acid	Generator
N-Acetyl-α-D-galactosaminyl-(1->4)-N-acetyl-α-D-galactosaminyl-(1->3)-N,n'-diacetyl-α-D-bacillosaminyl-tri-trans,heptacis-undecaprenyl diphosphate	Generator
N-Acetyl-α-D-galactosaminyl-(1->4)-N-acetyl-α-D-galactosaminyl-(1->3)-N,n'-diacetyl-α-D-bacillosaminyl-tri-trans,heptacis-undecaprenyl diphosphoric acid	Generator
N-Acetyl-a-D-galactosaminyl-(1->4)-N-acetyl-a-D-galactosaminyl-(1->3)-N,n'-diacetyl-a-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate	Generator
N-Acetyl-a-D-galactosaminyl-(1->4)-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->4)-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->4)-N-acetyl-α-D-galactosaminyl-(1->3)-N,n'-diacetyl-α-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate	Generator
N-Acetyl-α-D-galactosaminyl-(1->4)-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->4)-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->4)-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->4)-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->4)-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->4)-N-acetyl-α-D-galactosaminyl-(1->3)-N,n'-diacetyl-α-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphoric acid(2-)	Generator
a-D-GalNAc-(1->4)-a-D-galnac-(1->3)-a-D-dinacbac-tritrans,heptacis-undecaprenyl diphosphate(2-)	Generator
a-D-GalNAc-(1->4)-a-D-galnac-(1->3)-a-D-dinacbac-tritrans,heptacis-undecaprenyl diphosphoric acid(2-)	Generator
alpha-D-GalNAc-(1->4)-alpha-D-galnac-(1->3)-alpha-D-dinacbac-tritrans,heptacis-undecaprenyl diphosphoric acid(2-)	Generator
Α-D-galnac-(1->4)-α-D-galnac-(1->3)-α-D-dinacbac-tritrans,heptacis-undecaprenyl diphosphate(2-)	Generator
Α-D-galnac-(1->4)-α-D-galnac-(1->3)-α-D-dinacbac-tritrans,heptacis-undecaprenyl diphosphoric acid(2-)	Generator

Molecular Formula

C₈₁H₁₃₂N₄O₂₁P₂

Average Mass

1559.903

Monoisotopic Mass

1558.887028442

IUPAC Name

N-[(2R,3R,4S,5R,6R)-4-{[(2S,3R,4R,5R,6R)-5-{[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(1-oxidoethylidene)amino]oxan-2-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)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)-5-{[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(1-oxidoethylidene)amino]oxan-2-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)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@@]3([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]3([H])N=C(C)[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/C81H134N4O21P2/c1-52(2)28-18-29-53(3)30-19-31-54(4)32-20-33-55(5)34-21-35-56(6)36-22-37-57(7)38-23-39-58(8)40-24-41-59(9)42-25-43-60(10)44-26-45-61(11)46-27-47-62(12)48-49-99-107(95,96)106-108(97,98)105-81-73(85-67(17)91)78(70(63(13)100-81)82-64(14)88)104-80-72(84-66(16)90)76(94)77(69(51-87)102-80)103-79-71(83-65(15)89)75(93)74(92)68(50-86)101-79/h28,30,32,34,36,38,40,42,44,46,48,63,68-81,86-87,92-94H,18-27,29,31,33,35,37,39,41,43,45,47,49-51H2,1-17H3,(H,82,88)(H,83,89)(H,84,90)(H,85,91)(H,95,96)(H,97,98)/p-2/b53-30+,54-32+,55-34+,56-36-,57-38-,58-40-,59-42-,60-44-,61-46-,62-48-/t63-,68-,69-,70-,71-,72-,73-,74+,75-,76-,77+,78+,79-,80-,81-/m1/s1

InChI Key

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

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

organophosphate oxoanion (CHEBI:68651 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	13.67	ChemAxon
pKa (Strongest Acidic)	2.26	ChemAxon
pKa (Strongest Basic)	1.56	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	385.61 Å²	ChemAxon
Rotatable Bond Count	47	ChemAxon
Refractivity	450.17 m³·mol⁻¹	ChemAxon
Polarizability	168.88 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
MMDBr0015355	N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosaminyl-(1->3)-N,N'-diacetyl-alpha-D-bacillosaminyl-tri-trans,heptacis-undecaprenyl diphosphate	[alpha-D-GalNAc-(1->4)]4-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tri-trans,hepta-cis-undecaprenyl diphosphate	GalNAc-alpha-(1->4)-GalNAc-alpha-(1->3)-diNAcBac-PP-undecaprenol alpha-1,4-N-acetyl-D-galactosaminyltransferase	GalNAc-alpha-(1->4)-GalNAc-alpha-(1->3)-diNAcBac-PP-undecaprenol alpha-1,4-N-acetyl-D-galactosaminyltransferase	RHEA	34755880
MMDBr0015359	N-acetyl-alpha-D-galactosaminyl-(1->3)-N,N'-diacetyl-alpha-D-bacillosaminyl-tri-trans,hepta-cis-undecaprenyl diphosphate	Hydrogen Ion	N-acetylgalactosamine-N,N'-diacetylbacillosaminyl-diphospho-undecaprenol 4-alpha-N-acetylgalactosaminyltransferase	Transfer of a acetylgalactosaminyl 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	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

28533249

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

70678903

PDB ID

Not Available

ChEBI ID

68651

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->4)-N-acetyl-alpha-D-galactosaminyl-(1->3)-N,N'-diacetyl-alpha-D-bacillosaminyl-tri-trans,heptacis-undecaprenyl diphosphate (MMDBc0056120)

MOL for #<Metabolite:0x00007fa4ad796b08>

3D MOL for #<Metabolite:0x00007fa4ad796b08>

3D SDF for #<Metabolite:0x00007fa4ad796b08>

3D-SDF for #<Metabolite:0x00007fa4ad796b08>

PDB for #<Metabolite:0x00007fa4ad796b08>

3D PDB for #<Metabolite:0x00007fa4ad796b08>

SMILES for #<Metabolite:0x00007fa4ad796b08>

INCHI for #<Metabolite:0x00007fa4ad796b08>

Structure for #<Metabolite:0x00007fa4ad796b08>

3D Structure for #<Metabolite:0x00007fa4ad796b08>