MiMeDB: Showing metabocard for beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-di-trans,octa-cis-undecaprenyl diphosphate (MMDBc0055746)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:04:03 UTC

Update Date

2022-08-12 20:09:27 UTC

Metabolite ID

MMDBc0055746

Metabolite Identification

Common Name

beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-di-trans,octa-cis-undecaprenyl diphosphate

Description

beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol(2-), also known as b-D-gal-(1->3)-a-D-galnac-(1->3)-a-D-galnac-di-trans,octa-cis-undecaprenyl diphosphoric acid or β-D-gal-(1->3)-α-D-galnac-(1->3)-α-D-galnac-diphospho-ditrans,polycis-undecaprenol(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 beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol(2-).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172222042D          

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M  CHG  2  83  -1  84  -1
M  END


  Mrv1652306172222042D          

128130  0  0  1  0            999 V2000
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M  CHG  2  83  -1  84  -1
M  END
> <DATABASE_ID>
MMDBc0055746

> <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@]([H])(O[C@@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@]3([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@@]2([H])N=C(C)[O-])[C@@]1([H])N=C(C)[O-])=C(\C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C77H128N2O22P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-94-102(90,91)101-103(92,93)100-76-67(79-62(14)84)74(70(87)65(49-82)96-76)98-75-66(78-61(13)83)73(69(86)64(48-81)95-75)99-77-72(89)71(88)68(85)63(47-80)97-77/h25,27,29,31,33,35,37,39,41,43,45,63-77,80-82,85-89H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,78,83)(H,79,84)(H,90,91)(H,92,93)/p-2/b51-27+,52-29+,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t63-,64-,65-,66-,67-,68+,69+,70+,71+,72-,73-,74-,75-,76-,77+/m1/s1

> <INCHI_KEY>
DTHGKYAZBNWFMJ-RIJYEUHMSA-L

> <FORMULA>
C77H126N2O22P2

> <MOLECULAR_WEIGHT>
1493.796

> <EXACT_MASS>
1492.828844861

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
229

> <JCHEM_AVERAGE_POLARIZABILITY>
159.65185693122436

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3R,4R,5R,6R)-5-hydroxy-2-{[(2R,3R,4R,5R,6R)-3-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-4-yl]oxy}-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]ethanecarboximidate

> <JCHEM_LOGP>
12.379912409333329

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.166274455776986

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7301364846092313

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649406710511359

> <JCHEM_POLAR_SURFACE_AREA>
381.1200000000001

> <JCHEM_REFRACTIVITY>
428.4688999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
46

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3R,4R,5R,6R)-5-hydroxy-2-{[(2R,3R,4R,5R,6R)-3-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-4-yl]oxy}-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-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      29.341 -18.480   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      32.008 -18.480   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      34.676 -23.100   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      37.343 -27.720   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      40.010 -32.340   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      40.010 -36.960   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      34.676 -41.580   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      30.675 -39.270   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      32.008 -32.340   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.340 -34.650   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.006 -27.720   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.338 -30.030   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002 -21.560   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      32.008 -21.560   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.676 -26.180   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      37.343 -30.800   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      37.343 -35.420   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      37.343 -40.040   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      33.342 -37.730   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      29.341 -35.420   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      28.007 -33.110   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      24.006 -30.800   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.005 -28.490   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      30.675 -20.790   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      32.008 -23.100   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      33.342 -25.410   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      34.676 -27.720   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      36.009 -30.030   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      37.343 -32.340   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      38.677 -34.650   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      37.343 -36.960   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      38.677 -39.270   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      36.009 -39.270   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      33.342 -39.270   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      32.008 -36.960   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      29.341 -36.960   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      30.675 -34.650   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      29.341 -32.340   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      26.674 -32.340   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      24.006 -32.340   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      22.673 -30.030   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      21.339 -27.720   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      18.672 -27.720   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      16.004 -27.720   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      16.004 -26.180   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      14.670 -16.170   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      30.675 -19.250   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      33.342 -23.870   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      36.009 -28.490   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      38.677 -33.110   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      38.677 -37.730   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      34.676 -40.040   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      30.675 -37.730   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      30.675 -33.110   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      25.340 -33.110   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      22.673 -28.490   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      17.338 -28.490   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       9.336 -20.790   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      13.337 -16.940   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      10.669 -18.480   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      12.003 -19.250   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   78  N   UNK     0       6.668 -14.630   0.000  0.00  0.00           N+0
HETATM   79  N   UNK     0       9.336 -19.250   0.000  0.00  0.00           N+0
HETATM   80  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      12.003 -10.010   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      16.004 -16.940   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0       4.001 -14.630   0.000  0.00  0.00           O-1
HETATM   84  O   UNK     0      10.669 -21.560   0.000  0.00  0.00           O-1
HETATM   85  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0      12.003 -14.630   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0      16.210 -23.870   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0      13.130 -23.870   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0      14.107 -20.226   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0      12.567 -22.894   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0      14.670 -25.410   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0      10.669 -13.860   0.000  0.00  0.00           O+0
HETATM   96  O   UNK     0      13.337 -18.480   0.000  0.00  0.00           O+0
HETATM   97  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   98  O   UNK     0       9.336 -16.170   0.000  0.00  0.00           O+0
HETATM   99  O   UNK     0       6.668 -11.550   0.000  0.00  0.00           O+0
HETATM  100  O   UNK     0      12.003 -20.790   0.000  0.00  0.00           O+0
HETATM  101  O   UNK     0      14.670 -22.330   0.000  0.00  0.00           O+0
HETATM  102  P   UNK     0      14.670 -23.870   0.000  0.00  0.00           P+0
HETATM  103  P   UNK     0      13.337 -21.560   0.000  0.00  0.00           P+0
HETATM  104  H   UNK     0      32.008 -26.180   0.000  0.00  0.00           H+0
HETATM  105  H   UNK     0      34.676 -30.800   0.000  0.00  0.00           H+0
HETATM  106  H   UNK     0      40.010 -35.420   0.000  0.00  0.00           H+0
HETATM  107  H   UNK     0      40.010 -40.040   0.000  0.00  0.00           H+0
HETATM  108  H   UNK     0      32.008 -40.040   0.000  0.00  0.00           H+0
HETATM  109  H   UNK     0      28.007 -37.730   0.000  0.00  0.00           H+0
HETATM  110  H   UNK     0      29.341 -30.800   0.000  0.00  0.00           H+0
HETATM  111  H   UNK     0      22.673 -33.110   0.000  0.00  0.00           H+0
HETATM  112  H   UNK     0      21.339 -26.180   0.000  0.00  0.00           H+0
HETATM  113  H   UNK     0      14.670 -28.490   0.000  0.00  0.00           H+0
HETATM  114  H   UNK     0       8.002  -6.160   0.000  0.00  0.00           H+0
HETATM  115  H   UNK     0      10.669 -10.780   0.000  0.00  0.00           H+0
HETATM  116  H   UNK     0      13.337 -15.400   0.000  0.00  0.00           H+0
HETATM  117  H   UNK     0       6.668 -13.090   0.000  0.00  0.00           H+0
HETATM  118  H   UNK     0       9.336 -17.710   0.000  0.00  0.00           H+0
HETATM  119  H   UNK     0       5.335  -6.160   0.000  0.00  0.00           H+0
HETATM  120  H   UNK     0       8.002 -10.780   0.000  0.00  0.00           H+0
HETATM  121  H   UNK     0      10.669 -15.400   0.000  0.00  0.00           H+0
HETATM  122  H   UNK     0       6.668  -8.470   0.000  0.00  0.00           H+0
HETATM  123  H   UNK     0       4.001  -8.470   0.000  0.00  0.00           H+0
HETATM  124  H   UNK     0       9.336 -13.090   0.000  0.00  0.00           H+0
HETATM  125  H   UNK     0      12.003 -17.710   0.000  0.00  0.00           H+0
HETATM  126  H   UNK     0       8.002 -15.400   0.000  0.00  0.00           H+0
HETATM  127  H   UNK     0      10.669 -20.020   0.000  0.00  0.00           H+0
HETATM  128  H   UNK     0       5.335 -10.780   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   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   50                                                       
CONECT   26   15   51                                                       
CONECT   27   16   51  104                                                  
CONECT   28   16   52                                                       
CONECT   29   17   52  105                                                  
CONECT   30   17   53                                                       
CONECT   31   18   53  106                                                  
CONECT   32   18   54                                                       
CONECT   33   19   54  107                                                  
CONECT   34   19   55                                                       
CONECT   35   20   55  108                                                  
CONECT   36   20   56                                                       
CONECT   37   21   56  109                                                  
CONECT   38   21   57                                                       
CONECT   39   22   57  110                                                  
CONECT   40   22   58                                                       
CONECT   41   23   58  111                                                  
CONECT   42   23   59                                                       
CONECT   43   24   59  112                                                  
CONECT   44   24   60                                                       
CONECT   45   46   60  113                                                  
CONECT   46   45   94                                                       
CONECT   47   63   80                                                       
CONECT   48   64   81                                                       
CONECT   49   65   82                                                       
CONECT   50    1    2   25                                                  
CONECT   51    3   26   27                                                  
CONECT   52    4   28   29                                                  
CONECT   53    5   30   31                                                  
CONECT   54    6   32   33                                                  
CONECT   55    7   34   35                                                  
CONECT   56    8   36   37                                                  
CONECT   57    9   38   39                                                  
CONECT   58   10   40   41                                                  
CONECT   59   11   42   43                                                  
CONECT   60   12   44   45                                                  
CONECT   61   13   78   83                                                  
CONECT   62   14   79   84                                                  
CONECT   63   47   68   97  114                                             
CONECT   64   48   69   95  115                                             
CONECT   65   49   70   96  116                                             
CONECT   66   73   75   78  117                                             
CONECT   67   74   76   79  118                                             
CONECT   68   63   71   85  119                                             
CONECT   69   64   73   86  120                                             
CONECT   70   65   74   87  121                                             
CONECT   71   68   72   88  122                                             
CONECT   72   71   77   89  123                                             
CONECT   73   66   69   99  124                                             
CONECT   74   67   70   98  125                                             
CONECT   75   66   95   98  126                                             
CONECT   76   67   96  100  127                                             
CONECT   77   72   97   99  128                                             
CONECT   78   61   66                                                       
CONECT   79   62   67                                                       
CONECT   80   47                                                            
CONECT   81   48                                                            
CONECT   82   49                                                            
CONECT   83   61                                                            
CONECT   84   62                                                            
CONECT   85   68                                                            
CONECT   86   69                                                            
CONECT   87   70                                                            
CONECT   88   71                                                            
CONECT   89   72                                                            
CONECT   90  102                                                            
CONECT   91  102                                                            
CONECT   92  103                                                            
CONECT   93  103                                                            
CONECT   94   46  102                                                       
CONECT   95   64   75                                                       
CONECT   96   65   76                                                       
CONECT   97   63   77                                                       
CONECT   98   74   75                                                       
CONECT   99   73   77                                                       
CONECT  100   76  103                                                       
CONECT  101  102  103                                                       
CONECT  102   90   91   94  101                                             
CONECT  103   92   93  100  101                                             
CONECT  104   27                                                            
CONECT  105   29                                                            
CONECT  106   31                                                            
CONECT  107   33                                                            
CONECT  108   35                                                            
CONECT  109   37                                                            
CONECT  110   39                                                            
CONECT  111   41                                                            
CONECT  112   43                                                            
CONECT  113   45                                                            
CONECT  114   63                                                            
CONECT  115   64                                                            
CONECT  116   65                                                            
CONECT  117   66                                                            
CONECT  118   67                                                            
CONECT  119   68                                                            
CONECT  120   69                                                            
CONECT  121   70                                                            
CONECT  122   71                                                            
CONECT  123   72                                                            
CONECT  124   73                                                            
CONECT  125   74                                                            
CONECT  126   75                                                            
CONECT  127   76                                                            
CONECT  128   77                                                            
MASTER        0    0    0    0    0    0    0    0  128    0  260    0
END

Synonyms

Value	Source
beta-D-Gal-(1->3)-alpha-D-galnac-(1->3)-alpha-D-galnac-di-trans,octa-cis-undecaprenyl diphosphate	ChEBI
beta-D-Gal-(1->3)-alpha-D-galnac-(1->3)-alpha-D-galnac-diphospho-ditrans,polycis-undecaprenol(2-)	ChEBI
b-D-Gal-(1->3)-a-D-galnac-(1->3)-a-D-galnac-di-trans,octa-cis-undecaprenyl diphosphate	Generator
b-D-Gal-(1->3)-a-D-galnac-(1->3)-a-D-galnac-di-trans,octa-cis-undecaprenyl diphosphoric acid	Generator
beta-D-Gal-(1->3)-alpha-D-galnac-(1->3)-alpha-D-galnac-di-trans,octa-cis-undecaprenyl diphosphoric acid	Generator
Β-D-gal-(1->3)-α-D-galnac-(1->3)-α-D-galnac-di-trans,octa-cis-undecaprenyl diphosphate	Generator
Β-D-gal-(1->3)-α-D-galnac-(1->3)-α-D-galnac-di-trans,octa-cis-undecaprenyl diphosphoric acid	Generator
b-D-Gal-(1->3)-a-D-galnac-(1->3)-a-D-galnac-diphospho-ditrans,polycis-undecaprenol(2-)	Generator
Β-D-gal-(1->3)-α-D-galnac-(1->3)-α-D-galnac-diphospho-ditrans,polycis-undecaprenol(2-)	Generator
b-D-Gal-(1->3)-a-D-galnac-(1->3)-a-D-galnac-diphospho-ditrans,octacis-undecaprenol(2-)	Generator
Β-D-gal-(1->3)-α-D-galnac-(1->3)-α-D-galnac-diphospho-ditrans,octacis-undecaprenol(2-)	Generator

Molecular Formula

C₇₇H₁₂₆N₂O₂₂P₂

Average Mass

1493.796

Monoisotopic Mass

1492.828844861

IUPAC Name

N-[(2S,3R,4R,5R,6R)-5-hydroxy-2-{[(2R,3R,4R,5R,6R)-3-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-4-yl]oxy}-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]ethanecarboximidate

Traditional Name

N-[(2S,3R,4R,5R,6R)-5-hydroxy-2-{[(2R,3R,4R,5R,6R)-3-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-4-yl]oxy}-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-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])(CO)[C@]([H])(O)[C@]([H])(O[C@@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@]3([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@@]2([H])N=C(C)[O-])[C@@]1([H])N=C(C)[O-])=C(\C)CCC=C(C)C

InChI Identifier

InChI=1S/C77H128N2O22P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-94-102(90,91)101-103(92,93)100-76-67(79-62(14)84)74(70(87)65(49-82)96-76)98-75-66(78-61(13)83)73(69(86)64(48-81)95-75)99-77-72(89)71(88)68(85)63(47-80)97-77/h25,27,29,31,33,35,37,39,41,43,45,63-77,80-82,85-89H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,78,83)(H,79,84)(H,90,91)(H,92,93)/p-2/b51-27+,52-29+,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t63-,64-,65-,66-,67-,68+,69+,70+,71+,72-,73-,74-,75-,76-,77+/m1/s1

InChI Key

DTHGKYAZBNWFMJ-RIJYEUHMSA-L

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Polyprenols

Direct Parent

Polyprenyl phospho carbohydrates

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

organophosphate oxoanion (CHEBI:73988 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	12.38	ChemAxon
pKa (Strongest Acidic)	1.73	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	381.12 Å²	ChemAxon
Rotatable Bond Count	46	ChemAxon
Refractivity	428.47 m³·mol⁻¹	ChemAxon
Polarizability	159.65 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

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; Human feces; pleural fluid plaque; bal; Human stool

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

29368129

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71581023

PDB ID

Not Available

ChEBI ID

73988

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-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-di-trans,octa-cis-undecaprenyl diphosphate (MMDBc0055746)

MOL for #<Metabolite:0x00007fed14ee9270>

3D MOL for #<Metabolite:0x00007fed14ee9270>

3D SDF for #<Metabolite:0x00007fed14ee9270>

3D-SDF for #<Metabolite:0x00007fed14ee9270>

PDB for #<Metabolite:0x00007fed14ee9270>

3D PDB for #<Metabolite:0x00007fed14ee9270>

SMILES for #<Metabolite:0x00007fed14ee9270>

INCHI for #<Metabolite:0x00007fed14ee9270>

Structure for #<Metabolite:0x00007fed14ee9270>

3D Structure for #<Metabolite:0x00007fed14ee9270>