MiMeDB: Showing metabocard for 4-O-[1-D-ribitylphospho-(2R)-1-glycerylphospho]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl di-trans,octa-cis-undecaprenyl diphosphate (MMDBc0055529)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 19:58:05 UTC

Update Date

2022-08-12 20:09:24 UTC

Metabolite ID

MMDBc0055529

Metabolite Identification

Common Name

4-O-[1-D-ribitylphospho-(2R)-1-glycerylphospho]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl di-trans,octa-cis-undecaprenyl diphosphate

Description

4-O-[1-D-ribitylphosphonato-(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate(4-) is also known as rbo-p-gro-p-gro-p-mannac-glcnac-PP-undecaprenol. Based on a literature review very few articles have been published on 4-O-[1-D-ribitylphosphonato-(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate(4-).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172221582D          

138139  0  0  1  0            999 V2000
   12.8388    1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0763    2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0763    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0763    7.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0763   10.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8388   13.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6013   15.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   15.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3638   13.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   12.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888    8.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763    7.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -2.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138    1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2513    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2513    6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2513    9.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0138   11.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7763   13.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   15.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   13.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   12.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   10.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    7.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8388    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8388    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8388    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8388    7.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8388    8.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8388   10.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8388   11.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6013   12.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3638   14.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3638   15.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   15.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1263   13.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6513   10.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4138    7.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763    6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3645   -8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3513   -2.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6368   -4.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2513    2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0138   13.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5388   13.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   11.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638    8.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    7.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -2.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9388    1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -5.4947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.2211   -8.7947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8263    0.8546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1763   -2.0033    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8263   -2.0033    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1763    0.8546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.5888    0.1401    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4138   -2.7177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  CHG  4  85  -1  86  -1  93  -1  95  -1
M  END


  Mrv1652306172221582D          

138139  0  0  1  0            999 V2000
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M  CHG  4  85  -1  86  -1  93  -1  95  -1
M  END
> <DATABASE_ID>
MMDBc0055529

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C79H136N2O29P4/c1-53(2)25-15-26-54(3)27-16-28-55(4)29-17-30-56(5)31-18-32-57(6)33-19-34-58(7)35-20-36-59(8)37-21-38-60(9)39-22-40-61(10)41-23-42-62(11)43-24-44-63(12)45-46-101-113(97,98)110-114(99,100)109-79-72(81-65(14)86)74(91)76(69(48-83)106-79)107-78-71(80-64(13)85)75(92)77(70(49-84)105-78)108-112(95,96)103-51-66(87)50-102-111(93,94)104-52-68(89)73(90)67(88)47-82/h25,27,29,31,33,35,37,39,41,43,45,66-79,82-84,87-92H,15-24,26,28,30,32,34,36,38,40,42,44,46-52H2,1-14H3,(H,80,85)(H,81,86)(H,93,94)(H,95,96)(H,97,98)(H,99,100)/p-4/b54-27+,55-29+,56-31-,57-33-,58-35-,59-37-,60-39-,61-41-,62-43-,63-45-/t66-,67+,68-,69-,70-,71-,72-,73+,74-,75-,76-,77-,78+,79-/m1/s1

> <INCHI_KEY>
KFPAGFLTIOIHLD-WDHAKQNGSA-J

> <FORMULA>
C79H132N2O29P4

> <MOLECULAR_WEIGHT>
1697.807

> <EXACT_MASS>
1696.78881855

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
246

> <JCHEM_AVERAGE_POLARIZABILITY>
174.15154852622692

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_LOGP>
10.757993645666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8106535956301135

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.335974782150207

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6347662072235583

> <JCHEM_POLAR_SURFACE_AREA>
500.0700000000001

> <JCHEM_REFRACTIVITY>
460.95719999999983

> <JCHEM_ROTATABLE_BOND_COUNT>
57

> <JCHEM_RULE_OF_FIVE>
0

> <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      23.966   2.929   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      26.276   4.263   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.276   9.597   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      26.276  14.932   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      26.276  20.267   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      23.966  24.268   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.656  28.269   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.726  29.603   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.346  24.268   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.416  22.934   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.726  16.266   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.796  14.932   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.726  -5.073   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.946   2.929   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.736   6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.736  12.265   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      24.736  17.599   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.426  21.600   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.116  25.602   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.806  29.603   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.496  25.602   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.496  22.934   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.186  18.933   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.876  14.932   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      23.966   5.596   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      23.966   8.264   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      23.966  10.931   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      23.966  13.598   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      23.966  16.266   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      23.966  18.933   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      23.966  21.600   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      21.656  22.934   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      21.656  25.602   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      19.346  26.935   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      19.346  29.603   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.036  28.269   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.726  26.935   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.036  25.602   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.036  22.934   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.726  21.600   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.416  20.267   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.416  17.599   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.416  14.932   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.106  13.598   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.796  12.265   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.566  10.931   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.414 -15.647   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.416   1.595   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.256  -3.739   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.588 -11.027   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.922  -8.717   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.921 -15.647   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      24.736   4.263   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      24.736   9.597   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      24.736  14.932   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      24.736  20.267   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      22.426  24.268   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      20.116  28.269   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      15.496  28.269   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      17.806  24.268   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      13.186  21.600   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      13.186  16.266   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       8.566  13.598   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      13.186  -5.073   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       5.486   2.929   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       4.922 -10.257   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -3.080 -16.417   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -0.413 -16.417   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      10.876   1.595   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       7.796  -3.739   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      10.876  -3.739   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       7.796   1.595   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      -1.746 -15.647   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       8.566   0.262   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      10.106  -5.073   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      10.106   0.262   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       8.566  -5.073   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      10.106  -2.406   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       8.566   2.929   0.000  0.00  0.00           C+0
HETATM   80  N   UNK     0      12.416  -3.739   0.000  0.00  0.00           N+0
HETATM   81  N   UNK     0       6.256   1.595   0.000  0.00  0.00           N+0
HETATM   82  O   UNK     0      -5.747 -16.417   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      13.186   2.929   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0       5.486  -2.406   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      12.416  -6.407   0.000  0.00  0.00           O-1
HETATM   86  O   UNK     0       6.256   4.263   0.000  0.00  0.00           O-1
HETATM   87  O   UNK     0       6.256 -11.027   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      -3.080 -17.957   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0      -0.413 -17.957   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0      -1.746 -14.107   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0       7.796  -1.072   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0      10.876  -6.407   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0       1.485 -12.003   0.000  0.00  0.00           O-1
HETATM   94  O   UNK     0       3.025 -14.670   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0       4.716  -6.407   0.000  0.00  0.00           O-1
HETATM   96  O   UNK     0       6.256  -4.867   0.000  0.00  0.00           O+0
HETATM   97  O   UNK     0       9.899   9.034   0.000  0.00  0.00           O+0
HETATM   98  O   UNK     0       7.232   7.494   0.000  0.00  0.00           O+0
HETATM   99  O   UNK     0       9.899   4.826   0.000  0.00  0.00           O+0
HETATM  100  O   UNK     0       7.232   6.366   0.000  0.00  0.00           O+0
HETATM  101  O   UNK     0       7.796   9.597   0.000  0.00  0.00           O+0
HETATM  102  O   UNK     0       3.588 -12.567   0.000  0.00  0.00           O+0
HETATM  103  O   UNK     0       6.256  -7.947   0.000  0.00  0.00           O+0
HETATM  104  O   UNK     0       0.921 -14.107   0.000  0.00  0.00           O+0
HETATM  105  O   UNK     0       8.566  -2.406   0.000  0.00  0.00           O+0
HETATM  106  O   UNK     0      10.106   2.929   0.000  0.00  0.00           O+0
HETATM  107  O   UNK     0      10.876  -1.072   0.000  0.00  0.00           O+0
HETATM  108  O   UNK     0       7.796  -6.407   0.000  0.00  0.00           O+0
HETATM  109  O   UNK     0       7.796   4.263   0.000  0.00  0.00           O+0
HETATM  110  O   UNK     0       9.336   6.930   0.000  0.00  0.00           O+0
HETATM  111  P   UNK     0       2.255 -13.337   0.000  0.00  0.00           P+0
HETATM  112  P   UNK     0       6.256  -6.407   0.000  0.00  0.00           P+0
HETATM  113  P   UNK     0       8.566   8.264   0.000  0.00  0.00           P+0
HETATM  114  P   UNK     0       8.566   5.596   0.000  0.00  0.00           P+0
HETATM  115  H   UNK     0      22.426  10.931   0.000  0.00  0.00           H+0
HETATM  116  H   UNK     0      22.426  16.266   0.000  0.00  0.00           H+0
HETATM  117  H   UNK     0      24.736  22.934   0.000  0.00  0.00           H+0
HETATM  118  H   UNK     0      22.426  26.935   0.000  0.00  0.00           H+0
HETATM  119  H   UNK     0      20.116  30.936   0.000  0.00  0.00           H+0
HETATM  120  H   UNK     0      13.186  26.935   0.000  0.00  0.00           H+0
HETATM  121  H   UNK     0      17.806  21.600   0.000  0.00  0.00           H+0
HETATM  122  H   UNK     0      10.876  20.267   0.000  0.00  0.00           H+0
HETATM  123  H   UNK     0      13.186  13.598   0.000  0.00  0.00           H+0
HETATM  124  H   UNK     0       6.256  12.265   0.000  0.00  0.00           H+0
HETATM  125  H   UNK     0       3.588  -9.487   0.000  0.00  0.00           H+0
HETATM  126  H   UNK     0      -3.080 -14.877   0.000  0.00  0.00           H+0
HETATM  127  H   UNK     0      -0.413 -14.877   0.000  0.00  0.00           H+0
HETATM  128  H   UNK     0      11.646   0.262   0.000  0.00  0.00           H+0
HETATM  129  H   UNK     0       7.026  -5.073   0.000  0.00  0.00           H+0
HETATM  130  H   UNK     0      11.646  -5.073   0.000  0.00  0.00           H+0
HETATM  131  H   UNK     0       7.026   0.262   0.000  0.00  0.00           H+0
HETATM  132  H   UNK     0      -1.746 -17.187   0.000  0.00  0.00           H+0
HETATM  133  H   UNK     0       9.336  -1.072   0.000  0.00  0.00           H+0
HETATM  134  H   UNK     0       9.336  -6.407   0.000  0.00  0.00           H+0
HETATM  135  H   UNK     0       9.336   1.595   0.000  0.00  0.00           H+0
HETATM  136  H   UNK     0       9.336  -3.739   0.000  0.00  0.00           H+0
HETATM  137  H   UNK     0      11.646  -2.406   0.000  0.00  0.00           H+0
HETATM  138  H   UNK     0       7.026   2.929   0.000  0.00  0.00           H+0
CONECT    1   53                                                            
CONECT    2   53                                                            
CONECT    3   54                                                            
CONECT    4   55                                                            
CONECT    5   56                                                            
CONECT    6   57                                                            
CONECT    7   58                                                            
CONECT    8   59                                                            
CONECT    9   60                                                            
CONECT   10   61                                                            
CONECT   11   62                                                            
CONECT   12   63                                                            
CONECT   13   64                                                            
CONECT   14   65                                                            
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   53                                                       
CONECT   26   15   54                                                       
CONECT   27   16   54  115                                                  
CONECT   28   16   55                                                       
CONECT   29   17   55  116                                                  
CONECT   30   17   56                                                       
CONECT   31   18   56  117                                                  
CONECT   32   18   57                                                       
CONECT   33   19   57  118                                                  
CONECT   34   19   58                                                       
CONECT   35   20   58  119                                                  
CONECT   36   20   59                                                       
CONECT   37   21   59  120                                                  
CONECT   38   21   60                                                       
CONECT   39   22   60  121                                                  
CONECT   40   22   61                                                       
CONECT   41   23   61  122                                                  
CONECT   42   23   62                                                       
CONECT   43   24   62  123                                                  
CONECT   44   24   63                                                       
CONECT   45   46   63  124                                                  
CONECT   46   45  101                                                       
CONECT   47   67   82                                                       
CONECT   48   69   83                                                       
CONECT   49   70   84                                                       
CONECT   50   66  102                                                       
CONECT   51   66  103                                                       
CONECT   52   68  104                                                       
CONECT   53    1    2   25                                                  
CONECT   54    3   26   27                                                  
CONECT   55    4   28   29                                                  
CONECT   56    5   30   31                                                  
CONECT   57    6   32   33                                                  
CONECT   58    7   34   35                                                  
CONECT   59    8   36   37                                                  
CONECT   60    9   38   39                                                  
CONECT   61   10   40   41                                                  
CONECT   62   11   42   43                                                  
CONECT   63   12   44   45                                                  
CONECT   64   13   80   85                                                  
CONECT   65   14   81   86                                                  
CONECT   66   50   51   87  125                                             
CONECT   67   47   73   88  126                                             
CONECT   68   52   73   89  127                                             
CONECT   69   48   76  106  128                                             
CONECT   70   49   77  105  129                                             
CONECT   71   75   78   80  130                                             
CONECT   72   74   79   81  131                                             
CONECT   73   67   68   90  132                                             
CONECT   74   72   76   91  133                                             
CONECT   75   71   77   92  134                                             
CONECT   76   69   74  107  135                                             
CONECT   77   70   75  108  136                                             
CONECT   78   71  105  107  137                                             
CONECT   79   72  106  109  138                                             
CONECT   80   64   71                                                       
CONECT   81   65   72                                                       
CONECT   82   47                                                            
CONECT   83   48                                                            
CONECT   84   49                                                            
CONECT   85   64                                                            
CONECT   86   65                                                            
CONECT   87   66                                                            
CONECT   88   67                                                            
CONECT   89   68                                                            
CONECT   90   73                                                            
CONECT   91   74                                                            
CONECT   92   75                                                            
CONECT   93  111                                                            
CONECT   94  111                                                            
CONECT   95  112                                                            
CONECT   96  112                                                            
CONECT   97  113                                                            
CONECT   98  113                                                            
CONECT   99  114                                                            
CONECT  100  114                                                            
CONECT  101   46  113                                                       
CONECT  102   50  111                                                       
CONECT  103   51  112                                                       
CONECT  104   52  111                                                       
CONECT  105   70   78                                                       
CONECT  106   69   79                                                       
CONECT  107   76   78                                                       
CONECT  108   77  112                                                       
CONECT  109   79  114                                                       
CONECT  110  113  114                                                       
CONECT  111   93   94  102  104                                             
CONECT  112   95   96  103  108                                             
CONECT  113   97   98  101  110                                             
CONECT  114   99  100  109  110                                             
CONECT  115   27                                                            
CONECT  116   29                                                            
CONECT  117   31                                                            
CONECT  118   33                                                            
CONECT  119   35                                                            
CONECT  120   37                                                            
CONECT  121   39                                                            
CONECT  122   41                                                            
CONECT  123   43                                                            
CONECT  124   45                                                            
CONECT  125   66                                                            
CONECT  126   67                                                            
CONECT  127   68                                                            
CONECT  128   69                                                            
CONECT  129   70                                                            
CONECT  130   71                                                            
CONECT  131   72                                                            
CONECT  132   73                                                            
CONECT  133   74                                                            
CONECT  134   75                                                            
CONECT  135   76                                                            
CONECT  136   77                                                            
CONECT  137   78                                                            
CONECT  138   79                                                            
MASTER        0    0    0    0    0    0    0    0  138    0  278    0
END

Synonyms

Value	Source
4-O-[1-D-Ribitylphospho-(2R)-1-glycerylphospho]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl di-trans,octa-cis-undecaprenyl diphosphate	ChEBI
Rbo-p-gro-p-gro-p-mannac-glcnac-PP-undecaprenol	ChEBI
4-O-[1-D-Ribitylphospho-(2R)-1-glycerylphospho]-N-acetyl-b-D-mannosaminyl-(1->4)-N-acetyl-a-D-glucosaminyl di-trans,octa-cis-undecaprenyl diphosphate	Generator
4-O-[1-D-Ribitylphospho-(2R)-1-glycerylphospho]-N-acetyl-b-D-mannosaminyl-(1->4)-N-acetyl-a-D-glucosaminyl di-trans,octa-cis-undecaprenyl diphosphoric acid	Generator
4-O-[1-D-Ribitylphospho-(2R)-1-glycerylphospho]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl di-trans,octa-cis-undecaprenyl diphosphoric acid	Generator
4-O-[1-D-Ribitylphospho-(2R)-1-glycerylphospho]-N-acetyl-β-D-mannosaminyl-(1->4)-N-acetyl-α-D-glucosaminyl di-trans,octa-cis-undecaprenyl diphosphate	Generator
4-O-[1-D-Ribitylphospho-(2R)-1-glycerylphospho]-N-acetyl-β-D-mannosaminyl-(1->4)-N-acetyl-α-D-glucosaminyl di-trans,octa-cis-undecaprenyl diphosphoric acid	Generator
4-O-[1-D-Ribitylphosphonato-(2R)-1-glycerylphosphonato]-N-acetyl-b-D-mannosaminyl-(1->4)-N-acetyl-a-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate(4-)	Generator
4-O-[1-D-Ribitylphosphonato-(2R)-1-glycerylphosphonato]-N-acetyl-b-D-mannosaminyl-(1->4)-N-acetyl-a-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphoric acid(4-)	Generator
4-O-[1-D-Ribitylphosphonato-(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphoric acid(4-)	Generator
4-O-[1-D-Ribitylphosphonato-(2R)-1-glycerylphosphonato]-N-acetyl-β-D-mannosaminyl-(1->4)-N-acetyl-α-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate(4-)	Generator
4-O-[1-D-Ribitylphosphonato-(2R)-1-glycerylphosphonato]-N-acetyl-β-D-mannosaminyl-(1->4)-N-acetyl-α-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphoric acid(4-)	Generator

Molecular Formula

C₇₉H₁₃₂N₂O₂₉P₄

Average Mass

1697.807

Monoisotopic Mass

1696.78881855

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C79H136N2O29P4/c1-53(2)25-15-26-54(3)27-16-28-55(4)29-17-30-56(5)31-18-32-57(6)33-19-34-58(7)35-20-36-59(8)37-21-38-60(9)39-22-40-61(10)41-23-42-62(11)43-24-44-63(12)45-46-101-113(97,98)110-114(99,100)109-79-72(81-65(14)86)74(91)76(69(48-83)106-79)107-78-71(80-64(13)85)75(92)77(70(49-84)105-78)108-112(95,96)103-51-66(87)50-102-111(93,94)104-52-68(89)73(90)67(88)47-82/h25,27,29,31,33,35,37,39,41,43,45,66-79,82-84,87-92H,15-24,26,28,30,32,34,36,38,40,42,44,46-52H2,1-14H3,(H,80,85)(H,81,86)(H,93,94)(H,95,96)(H,97,98)(H,99,100)/p-4/b54-27+,55-29+,56-31-,57-33-,58-35-,59-37-,60-39-,61-41-,62-43-,63-45-/t66-,67+,68-,69-,70-,71-,72-,73+,74-,75-,76-,77-,78+,79-/m1/s1

InChI Key

KFPAGFLTIOIHLD-WDHAKQNGSA-J

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	10.76	ChemAxon
pKa (Strongest Acidic)	1.34	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	500.07 Å²	ChemAxon
Rotatable Bond Count	57	ChemAxon
Refractivity	460.96 m³·mol⁻¹	ChemAxon
Polarizability	174.15 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	Firmicutes	1

Exposure Sources

Host Biospecimen and Location

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

76962813

KEGG Compound ID

Not Available

BioCyc ID

CPD-19302

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122391327

PDB ID

Not Available

ChEBI ID

133892

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 4-O-[1-D-ribitylphospho-(2R)-1-glycerylphospho]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl di-trans,octa-cis-undecaprenyl diphosphate (MMDBc0055529)

MOL for #<Metabolite:0x00007fdafa9139f8>

3D MOL for #<Metabolite:0x00007fdafa9139f8>

3D SDF for #<Metabolite:0x00007fdafa9139f8>

3D-SDF for #<Metabolite:0x00007fdafa9139f8>

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3D PDB for #<Metabolite:0x00007fdafa9139f8>

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Structure for #<Metabolite:0x00007fdafa9139f8>

3D Structure for #<Metabolite:0x00007fdafa9139f8>