MiMeDB: Showing metabocard for beta-D-galacturonosyl di-trans,nona-cis-dodecaprenyl phosphate (MMDBc0055755)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:04:23 UTC

Update Date

2022-08-12 20:09:27 UTC

Metabolite ID

MMDBc0055755

Metabolite Identification

Common Name

beta-D-galacturonosyl di-trans,nona-cis-dodecaprenyl phosphate

Description

Based on a literature review very few articles have been published on CHEBI:142217.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172222042D          

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M  CHG  2  71  -1  72  -1
M  END


  Mrv1652306172222042D          

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    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   -0.4125   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -27.6375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -25.1625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -22.6875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -20.2125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -17.7375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -15.2625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -12.7875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -10.3125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 14  1  0  0  0  0
 26 14  1  0  0  0  0
 27 15  1  0  0  0  0
 28 15  1  0  0  0  0
 29 16  1  0  0  0  0
 30 16  1  0  0  0  0
 31 17  1  0  0  0  0
 32 17  1  0  0  0  0
 33 18  1  0  0  0  0
 34 18  1  0  0  0  0
 35 19  1  0  0  0  0
 36 19  1  0  0  0  0
 37 20  1  0  0  0  0
 38 20  1  0  0  0  0
 39 21  1  0  0  0  0
 40 21  1  0  0  0  0
 41 22  1  0  0  0  0
 42 22  1  0  0  0  0
 43 23  1  0  0  0  0
 44 23  1  0  0  0  0
 45 24  1  0  0  0  0
 46 24  1  0  0  0  0
 48 47  1  0  0  0  0
 49  1  1  0  0  0  0
 49  2  1  0  0  0  0
 49 25  2  0  0  0  0
 50  3  1  0  0  0  0
 50 26  1  0  0  0  0
 50 27  2  0  0  0  0
 51  4  1  0  0  0  0
 51 28  1  0  0  0  0
 51 29  2  0  0  0  0
 52  5  1  0  0  0  0
 52 30  1  0  0  0  0
 52 31  2  0  0  0  0
 53  6  1  0  0  0  0
 53 32  1  0  0  0  0
 53 33  2  0  0  0  0
 54  7  1  0  0  0  0
 54 34  1  0  0  0  0
 54 35  2  0  0  0  0
 55  8  1  0  0  0  0
 55 36  1  0  0  0  0
 55 37  2  0  0  0  0
 56  9  1  0  0  0  0
 56 38  1  0  0  0  0
 56 39  2  0  0  0  0
 57 10  1  0  0  0  0
 57 40  1  0  0  0  0
 57 41  2  0  0  0  0
 58 11  1  0  0  0  0
 58 42  1  0  0  0  0
 58 43  2  0  0  0  0
 59 12  1  0  0  0  0
 59 44  1  0  0  0  0
 59 45  2  0  0  0  0
 60 13  1  0  0  0  0
 60 46  1  0  0  0  0
 60 47  2  0  0  0  0
 62 61  1  0  0  0  0
 63 61  1  0  0  0  0
 64 62  1  0  0  0  0
 64 65  1  1  0  0  0
 66 63  1  0  0  0  0
 61 67  1  6  0  0  0
 62 68  1  6  0  0  0
 63 69  1  1  0  0  0
 70 65  2  0  0  0  0
 71 65  1  0  0  0  0
 74 48  1  0  0  0  0
 75 64  1  0  0  0  0
 75 66  1  0  0  0  0
 66 76  1  6  0  0  0
 77 72  1  0  0  0  0
 77 73  2  0  0  0  0
 77 74  1  0  0  0  0
 77 76  1  0  0  0  0
 78 27  1  0  0  0  0
 79 29  1  0  0  0  0
 80 31  1  0  0  0  0
 81 33  1  0  0  0  0
 82 35  1  0  0  0  0
 83 37  1  0  0  0  0
 84 39  1  0  0  0  0
 85 41  1  0  0  0  0
 86 43  1  0  0  0  0
 87 45  1  0  0  0  0
 88 47  1  0  0  0  0
 61 89  1  1  0  0  0
 62 90  1  1  0  0  0
 63 91  1  6  0  0  0
 64 92  1  1  0  0  0
 66 93  1  1  0  0  0
M  CHG  2  71  -1  72  -1
M  END
> <DATABASE_ID>
MMDBc0055755

> <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])CC\C(C)=C(\[H])COP([O-])(=O)O[C@]1([H])O[C@]([H])(C([O-])=O)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O)=C(\C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C66H107O10P/c1-49(2)25-14-26-50(3)27-15-28-51(4)29-16-30-52(5)31-17-32-53(6)33-18-34-54(7)35-19-36-55(8)37-20-38-56(9)39-21-40-57(10)41-22-42-58(11)43-23-44-59(12)45-24-46-60(13)47-48-74-77(72,73)76-66-63(69)61(67)62(68)64(75-66)65(70)71/h25,27,29,31,33,35,37,39,41,43,45,47,61-64,66-69H,14-24,26,28,30,32,34,36,38,40,42,44,46,48H2,1-13H3,(H,70,71)(H,72,73)/p-2/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-,60-47-/t61-,62+,63+,64-,66-/m0/s1

> <INCHI_KEY>
KNRKMSRCMYRVRK-MXOBNJFFSA-L

> <FORMULA>
C66H105O10P

> <MOLECULAR_WEIGHT>
1089.531

> <EXACT_MASS>
1088.745633739

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
182

> <JCHEM_AVERAGE_POLARIZABILITY>
130.5262420719904

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_LOGP>
17.260233126000003

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.4104892215342124

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5696167556539722

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6871396946732533

> <JCHEM_POLAR_SURFACE_AREA>
168.64

> <JCHEM_REFRACTIVITY>
341.8081999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <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       4.001 -59.290   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334 -59.290   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334 -54.670   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334 -50.050   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001 -45.430   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334 -40.810   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001 -36.190   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334 -31.570   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001 -26.950   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334 -22.330   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001 -17.710   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334 -13.090   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001 -56.210   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334 -51.590   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334 -46.970   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334 -42.350   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334 -37.730   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334 -33.110   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334 -28.490   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334 -23.870   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667 -56.980   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001 -54.670   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667 -52.360   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334 -50.050   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.000 -47.740   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.334 -45.430   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.667 -43.120   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.334 -40.810   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.000 -38.500   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.334 -36.190   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.667 -33.880   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.334 -31.570   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.000 -29.260   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.334 -26.950   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.667 -24.640   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.334 -22.330   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.000 -20.020   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.334 -17.710   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.667 -15.400   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.334 -13.090   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.000 -10.780   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.334  -8.470   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.667 -58.520   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.667 -53.900   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -0.000 -49.280   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -2.667 -44.660   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -0.000 -40.040   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -2.667 -35.420   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -0.000 -30.800   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -2.667 -26.180   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -0.000 -21.560   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O-1
HETATM   72  O   UNK     0       0.770  -4.414   0.000  0.00  0.00           O-1
HETATM   73  O   UNK     0      -0.770  -1.746   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      -1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   77  P   UNK     0      -0.000  -3.080   0.000  0.00  0.00           P+0
HETATM   78  H   UNK     0       4.001 -51.590   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.334 -46.970   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.001 -42.350   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.334 -37.730   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.001 -33.110   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.334 -28.490   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.001 -23.870   0.000  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.334 -19.250   0.000  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.001 -14.630   0.000  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.334 -10.010   0.000  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.001  -5.390   0.000  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.667   3.080   0.000  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.000   3.080   0.000  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.667  -1.540   0.000  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.000  -1.540   0.000  0.00  0.00           H+0
CONECT    1   49                                                            
CONECT    2   49                                                            
CONECT    3   50                                                            
CONECT    4   51                                                            
CONECT    5   52                                                            
CONECT    6   53                                                            
CONECT    7   54                                                            
CONECT    8   55                                                            
CONECT    9   56                                                            
CONECT   10   57                                                            
CONECT   11   58                                                            
CONECT   12   59                                                            
CONECT   13   60                                                            
CONECT   14   25   26                                                       
CONECT   15   27   28                                                       
CONECT   16   29   30                                                       
CONECT   17   31   32                                                       
CONECT   18   33   34                                                       
CONECT   19   35   36                                                       
CONECT   20   37   38                                                       
CONECT   21   39   40                                                       
CONECT   22   41   42                                                       
CONECT   23   43   44                                                       
CONECT   24   45   46                                                       
CONECT   25   14   49                                                       
CONECT   26   14   50                                                       
CONECT   27   15   50   78                                                  
CONECT   28   15   51                                                       
CONECT   29   16   51   79                                                  
CONECT   30   16   52                                                       
CONECT   31   17   52   80                                                  
CONECT   32   17   53                                                       
CONECT   33   18   53   81                                                  
CONECT   34   18   54                                                       
CONECT   35   19   54   82                                                  
CONECT   36   19   55                                                       
CONECT   37   20   55   83                                                  
CONECT   38   20   56                                                       
CONECT   39   21   56   84                                                  
CONECT   40   21   57                                                       
CONECT   41   22   57   85                                                  
CONECT   42   22   58                                                       
CONECT   43   23   58   86                                                  
CONECT   44   23   59                                                       
CONECT   45   24   59   87                                                  
CONECT   46   24   60                                                       
CONECT   47   48   60   88                                                  
CONECT   48   47   74                                                       
CONECT   49    1    2   25                                                  
CONECT   50    3   26   27                                                  
CONECT   51    4   28   29                                                  
CONECT   52    5   30   31                                                  
CONECT   53    6   32   33                                                  
CONECT   54    7   34   35                                                  
CONECT   55    8   36   37                                                  
CONECT   56    9   38   39                                                  
CONECT   57   10   40   41                                                  
CONECT   58   11   42   43                                                  
CONECT   59   12   44   45                                                  
CONECT   60   13   46   47                                                  
CONECT   61   62   63   67   89                                             
CONECT   62   61   64   68   90                                             
CONECT   63   61   66   69   91                                             
CONECT   64   62   65   75   92                                             
CONECT   65   64   70   71                                                  
CONECT   66   63   75   76   93                                             
CONECT   67   61                                                            
CONECT   68   62                                                            
CONECT   69   63                                                            
CONECT   70   65                                                            
CONECT   71   65                                                            
CONECT   72   77                                                            
CONECT   73   77                                                            
CONECT   74   48   77                                                       
CONECT   75   64   66                                                       
CONECT   76   66   77                                                       
CONECT   77   72   73   74   76                                             
CONECT   78   27                                                            
CONECT   79   29                                                            
CONECT   80   31                                                            
CONECT   81   33                                                            
CONECT   82   35                                                            
CONECT   83   37                                                            
CONECT   84   39                                                            
CONECT   85   41                                                            
CONECT   86   43                                                            
CONECT   87   45                                                            
CONECT   88   47                                                            
CONECT   89   61                                                            
CONECT   90   62                                                            
CONECT   91   63                                                            
CONECT   92   64                                                            
CONECT   93   66                                                            
MASTER        0    0    0    0    0    0    0    0   93    0  186    0
END

Synonyms

Value	Source
beta-D-Galactosiduronyl ditrans,polycis-dodecaprenyl phosphate dianion	ChEBI
beta-D-Galactosiduronyl ditrans,polycis-dodecaprenyl phosphate(2-)	ChEBI
beta-D-Galacturonosyl di-trans,nona-cis-dodecaprenyl phosphate	ChEBI
beta-D-Galacturonosyl di-trans,nona-cis-dodecaprenyl phosphate dianion	ChEBI
beta-D-Galacturonosyl di-trans,nona-cis-dodecaprenyl phosphate(2-)	ChEBI
Ditrans,polycis-dodecaprenyloxy(hydroxy)phosphoryl beta-D-galactosiduronic acid dianion	ChEBI
b-D-Galactosiduronyl ditrans,polycis-dodecaprenyl phosphate dianion	Generator
b-D-Galactosiduronyl ditrans,polycis-dodecaprenyl phosphoric acid dianion	Generator
beta-D-Galactosiduronyl ditrans,polycis-dodecaprenyl phosphoric acid dianion	Generator
Β-D-galactosiduronyl ditrans,polycis-dodecaprenyl phosphate dianion	Generator
Β-D-galactosiduronyl ditrans,polycis-dodecaprenyl phosphoric acid dianion	Generator
b-D-Galactosiduronyl ditrans,polycis-dodecaprenyl phosphate(2-)	Generator
b-D-Galactosiduronyl ditrans,polycis-dodecaprenyl phosphoric acid(2-)	Generator
beta-D-Galactosiduronyl ditrans,polycis-dodecaprenyl phosphoric acid(2-)	Generator
Β-D-galactosiduronyl ditrans,polycis-dodecaprenyl phosphate(2-)	Generator
Β-D-galactosiduronyl ditrans,polycis-dodecaprenyl phosphoric acid(2-)	Generator
b-D-Galacturonosyl di-trans,nona-cis-dodecaprenyl phosphate	Generator
b-D-Galacturonosyl di-trans,nona-cis-dodecaprenyl phosphoric acid	Generator
beta-D-Galacturonosyl di-trans,nona-cis-dodecaprenyl phosphoric acid	Generator
Β-D-galacturonosyl di-trans,nona-cis-dodecaprenyl phosphate	Generator
Β-D-galacturonosyl di-trans,nona-cis-dodecaprenyl phosphoric acid	Generator
b-D-Galacturonosyl di-trans,nona-cis-dodecaprenyl phosphate dianion	Generator
b-D-Galacturonosyl di-trans,nona-cis-dodecaprenyl phosphoric acid dianion	Generator
beta-D-Galacturonosyl di-trans,nona-cis-dodecaprenyl phosphoric acid dianion	Generator
Β-D-galacturonosyl di-trans,nona-cis-dodecaprenyl phosphate dianion	Generator
Β-D-galacturonosyl di-trans,nona-cis-dodecaprenyl phosphoric acid dianion	Generator
b-D-Galacturonosyl di-trans,nona-cis-dodecaprenyl phosphate(2-)	Generator
b-D-Galacturonosyl di-trans,nona-cis-dodecaprenyl phosphoric acid(2-)	Generator
beta-D-Galacturonosyl di-trans,nona-cis-dodecaprenyl phosphoric acid(2-)	Generator
Β-D-galacturonosyl di-trans,nona-cis-dodecaprenyl phosphate(2-)	Generator
Β-D-galacturonosyl di-trans,nona-cis-dodecaprenyl phosphoric acid(2-)	Generator
Ditrans,polycis-dodecaprenyloxy(hydroxy)phosphoryl b-D-galactosiduronate dianion	Generator
Ditrans,polycis-dodecaprenyloxy(hydroxy)phosphoryl b-D-galactosiduronic acid dianion	Generator
Ditrans,polycis-dodecaprenyloxy(hydroxy)phosphoryl beta-D-galactosiduronate dianion	Generator
Ditrans,polycis-dodecaprenyloxy(hydroxy)phosphoryl β-D-galactosiduronate dianion	Generator
Ditrans,polycis-dodecaprenyloxy(hydroxy)phosphoryl β-D-galactosiduronic acid dianion	Generator

Molecular Formula

C₆₆H₁₀₅O₁₀P

Average Mass

1089.531

Monoisotopic Mass

1088.745633739

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])CC\C(C)=C(\[H])COP([O-])(=O)O[C@]1([H])O[C@]([H])(C([O-])=O)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O)=C(\C)CCC=C(C)C

InChI Identifier

InChI=1S/C66H107O10P/c1-49(2)25-14-26-50(3)27-15-28-51(4)29-16-30-52(5)31-17-32-53(6)33-18-34-54(7)35-19-36-55(8)37-20-38-56(9)39-21-40-57(10)41-22-42-58(11)43-23-44-59(12)45-24-46-60(13)47-48-74-77(72,73)76-66-63(69)61(67)62(68)64(75-66)65(70)71/h25,27,29,31,33,35,37,39,41,43,45,47,61-64,66-69H,14-24,26,28,30,32,34,36,38,40,42,44,46,48H2,1-13H3,(H,70,71)(H,72,73)/p-2/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-,60-47-/t61-,62+,63+,64-,66-/m0/s1

InChI Key

KNRKMSRCMYRVRK-MXOBNJFFSA-L

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	17.26	ChemAxon
pKa (Strongest Acidic)	1.57	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	168.64 Å²	ChemAxon
Rotatable Bond Count	39	ChemAxon
Refractivity	341.81 m³·mol⁻¹	ChemAxon
Polarizability	130.53 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1

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

76963353

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

134814695

PDB ID

Not Available

ChEBI ID

142217

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-galacturonosyl di-trans,nona-cis-dodecaprenyl phosphate (MMDBc0055755)

MOL for #<Metabolite:0x00005634bef31fa8>

3D MOL for #<Metabolite:0x00005634bef31fa8>

3D SDF for #<Metabolite:0x00005634bef31fa8>

3D-SDF for #<Metabolite:0x00005634bef31fa8>

PDB for #<Metabolite:0x00005634bef31fa8>

3D PDB for #<Metabolite:0x00005634bef31fa8>

SMILES for #<Metabolite:0x00005634bef31fa8>

INCHI for #<Metabolite:0x00005634bef31fa8>

Structure for #<Metabolite:0x00005634bef31fa8>

3D Structure for #<Metabolite:0x00005634bef31fa8>