MiMeDB: Showing metabocard for di-trans-octa-cis-undecaprenyl diphospho-N-acetyl-alpha-D-muramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine (MMDBc0055906)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:10:23 UTC

Update Date

2022-08-12 20:09:28 UTC

MiMeDB ID

MMDBc0055906

Metabolite Identification

Common Name

di-trans-octa-cis-undecaprenyl diphospho-N-acetyl-alpha-D-muramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine

Description

undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine(4-) 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 undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine(4-).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172222102D          

141141  0  0  1  0            999 V2000
    7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8605    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881   -7.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 77138  1  1  0  0  0
 78139  1  1  0  0  0
 79140  1  6  0  0  0
 87141  1  1  0  0  0
M  CHG  4  96  -1  97  -1  99  -1 100  -1
M  END


  Mrv1652306172222102D          

141141  0  0  1  0            999 V2000
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M  CHG  4  96  -1  97  -1  99  -1 100  -1
M  END
> <DATABASE_ID>
MMDBc0055906

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

> <INCHI_IDENTIFIER>
InChI=1S/C87H143N7O23P2/c1-56(2)29-18-30-57(3)31-19-32-58(4)33-20-34-59(5)35-21-36-60(6)37-22-38-61(7)39-23-40-62(8)41-24-42-63(9)43-25-44-64(10)45-26-46-65(11)47-27-48-66(12)53-54-113-118(109,110)117-119(111,112)116-87-77(92-71(17)96)79(78(98)75(55-95)115-87)114-70(16)82(101)89-68(14)81(100)94-74(86(107)108)51-52-76(97)93-73(50-28-49-72(88)85(105)106)83(102)90-67(13)80(99)91-69(15)84(103)104/h29,31,33,35,37,39,41,43,45,47,53,67-70,72-75,77-79,87,95,98H,18-28,30,32,34,36,38,40,42,44,46,48-52,54-55,88H2,1-17H3,(H,89,101)(H,90,102)(H,91,99)(H,92,96)(H,93,97)(H,94,100)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)/p-4/b57-31+,58-33+,59-35-,60-37-,61-39-,62-41-,63-43-,64-45-,65-47-,66-53-/t67-,68+,69-,70-,72-,73+,74-,75-,77-,78-,79-,87-/m1/s1

> <INCHI_KEY>
PNWZQTONLRRPST-KLDRQJOASA-J

> <FORMULA>
C87H139N7O23P2

> <MOLECULAR_WEIGHT>
1713.045

> <EXACT_MASS>
1711.941952079

> <JCHEM_ACCEPTOR_COUNT>
27

> <JCHEM_ATOM_COUNT>
258

> <JCHEM_AVERAGE_POLARIZABILITY>
183.2303473487916

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-N-[(1S,5R)-5-amino-5-carboxy-1-{[(1R)-1-{[(1R)-1-carboxyethyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}pentyl]-4-carboxy-4-{[(2S)-2-{[(2R)-1-hydroxy-2-{[(2R,3S,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}propylidene]amino}-1-oxidopropylidene]amino}butanecarboximidate

> <JCHEM_LOGP>
16.700202672666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.6989140015841517

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.697670093946745

> <JCHEM_POLAR_SURFACE_AREA>
505.9900000000001

> <JCHEM_REFRACTIVITY>
511.47759999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
60

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-N-[(1S,5R)-5-amino-5-carboxy-1-{[(1R)-1-{[(1R)-1-carboxyethyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}pentyl]-4-carboxy-4-{[(2S)-2-{[(2R)-1-hydroxy-2-{[(2R,3S,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}propylidene]amino}-1-oxidopropylidene]amino}butanecarboximidate

> <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      13.337  15.400   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003  17.710   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.670  22.330   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.338  26.950   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.005  31.570   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      26.674  29.260   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.339  24.640   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.674  20.020   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.339  15.400   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.674  10.780   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.339   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      26.674   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.338 -17.710   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334 -13.090   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.673  -8.470   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.670  19.250   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.338  23.870   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      20.005  28.490   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      24.006  30.800   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      24.006  26.180   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      24.006  21.560   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      24.006  16.940   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      24.006  12.320   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      24.006   7.700   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      24.006   3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001 -19.250   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.670  17.710   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.004  20.020   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.338  22.330   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.672  24.640   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      20.005  26.950   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      21.339  29.260   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      22.673  31.570   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      24.006  29.260   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      25.340  26.950   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      24.006  24.640   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      22.673  22.330   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      24.006  20.020   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      25.340  17.710   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      24.006  15.400   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      22.673  13.090   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      24.006  10.780   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      25.340   8.470   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      24.006   6.160   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      22.673   3.850   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      24.006   1.540   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.667 -20.020   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.335 -20.020   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      12.003 -19.250   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      10.669 -20.020   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      25.340  -0.770   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      24.006  -1.540   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      13.337  16.940   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      16.004  21.560   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      18.672  26.180   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      21.339  30.800   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      25.340  28.490   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      22.673  23.870   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      25.340  19.250   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      22.673  14.630   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      25.340  10.010   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      22.673   5.390   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      25.340   0.770   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       5.335 -15.400   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      16.004 -16.940   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      17.338 -13.090   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      22.673 -10.010   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       6.668 -19.250   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      13.337 -20.020   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      17.338  -8.470   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       9.336 -19.250   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      20.005 -10.010   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      18.672 -10.780   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      14.670 -17.710   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      17.338 -14.630   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0       6.668 -17.710   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0       2.667 -10.780   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0       0.000 -20.020   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      13.337 -21.560   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      20.005  -8.470   0.000  0.00  0.00           C+0
HETATM   88  N   UNK     0       1.334 -17.710   0.000  0.00  0.00           N+0
HETATM   89  N   UNK     0      16.004 -15.400   0.000  0.00  0.00           N+0
HETATM   90  N   UNK     0       5.335 -16.940   0.000  0.00  0.00           N+0
HETATM   91  N   UNK     0       4.001 -13.090   0.000  0.00  0.00           N+0
HETATM   92  N   UNK     0      21.339 -10.780   0.000  0.00  0.00           N+0
HETATM   93  N   UNK     0       8.002 -20.020   0.000  0.00  0.00           N+0
HETATM   94  N   UNK     0      14.670 -19.250   0.000  0.00  0.00           N+0
HETATM   95  O   UNK     0      16.004  -6.160   0.000  0.00  0.00           O+0
HETATM   96  O   UNK     0      24.006 -10.780   0.000  0.00  0.00           O-1
HETATM   97  O   UNK     0       9.336 -17.710   0.000  0.00  0.00           O-1
HETATM   98  O   UNK     0      16.004 -10.780   0.000  0.00  0.00           O+0
HETATM   99  O   UNK     0       2.667 -15.400   0.000  0.00  0.00           O-1
HETATM  100  O   UNK     0      13.337 -16.940   0.000  0.00  0.00           O-1
HETATM  101  O   UNK     0      18.672 -15.400   0.000  0.00  0.00           O+0
HETATM  102  O   UNK     0       8.002 -16.940   0.000  0.00  0.00           O+0
HETATM  103  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM  104  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM  105  O   UNK     0      -1.334 -19.250   0.000  0.00  0.00           O+0
HETATM  106  O   UNK     0       0.000 -21.560   0.000  0.00  0.00           O+0
HETATM  107  O   UNK     0      12.003 -22.330   0.000  0.00  0.00           O+0
HETATM  108  O   UNK     0      14.670 -22.330   0.000  0.00  0.00           O+0
HETATM  109  O   UNK     0      21.903  -2.516   0.000  0.00  0.00           O+0
HETATM  110  O   UNK     0      23.443  -5.184   0.000  0.00  0.00           O+0
HETATM  111  O   UNK     0      19.799  -6.160   0.000  0.00  0.00           O+0
HETATM  112  O   UNK     0      22.879  -6.160   0.000  0.00  0.00           O+0
HETATM  113  O   UNK     0      24.006  -3.080   0.000  0.00  0.00           O+0
HETATM  114  O   UNK     0      18.672 -12.320   0.000  0.00  0.00           O+0
HETATM  115  O   UNK     0      18.672  -7.700   0.000  0.00  0.00           O+0
HETATM  116  O   UNK     0      21.339  -7.700   0.000  0.00  0.00           O+0
HETATM  117  O   UNK     0      21.339  -4.620   0.000  0.00  0.00           O+0
HETATM  118  P   UNK     0      22.673  -3.850   0.000  0.00  0.00           P+0
HETATM  119  P   UNK     0      21.339  -6.160   0.000  0.00  0.00           P+0
HETATM  120  H   UNK     0      18.672  21.560   0.000  0.00  0.00           H+0
HETATM  121  H   UNK     0      21.339  26.180   0.000  0.00  0.00           H+0
HETATM  122  H   UNK     0      22.673  33.110   0.000  0.00  0.00           H+0
HETATM  123  H   UNK     0      26.674  26.180   0.000  0.00  0.00           H+0
HETATM  124  H   UNK     0      21.339  21.560   0.000  0.00  0.00           H+0
HETATM  125  H   UNK     0      26.674  16.940   0.000  0.00  0.00           H+0
HETATM  126  H   UNK     0      21.339  12.320   0.000  0.00  0.00           H+0
HETATM  127  H   UNK     0      26.674   7.700   0.000  0.00  0.00           H+0
HETATM  128  H   UNK     0      21.339   3.080   0.000  0.00  0.00           H+0
HETATM  129  H   UNK     0      26.674  -1.540   0.000  0.00  0.00           H+0
HETATM  130  H   UNK     0       5.335 -13.860   0.000  0.00  0.00           H+0
HETATM  131  H   UNK     0      16.004 -18.480   0.000  0.00  0.00           H+0
HETATM  132  H   UNK     0       1.334 -11.550   0.000  0.00  0.00           H+0
HETATM  133  H   UNK     0      16.004 -13.860   0.000  0.00  0.00           H+0
HETATM  134  H   UNK     0       1.334 -20.790   0.000  0.00  0.00           H+0
HETATM  135  H   UNK     0       5.335 -18.480   0.000  0.00  0.00           H+0
HETATM  136  H   UNK     0      12.003 -20.790   0.000  0.00  0.00           H+0
HETATM  137  H   UNK     0      16.004  -9.240   0.000  0.00  0.00           H+0
HETATM  138  H   UNK     0      20.005 -11.550   0.000  0.00  0.00           H+0
HETATM  139  H   UNK     0      17.338 -11.550   0.000  0.00  0.00           H+0
HETATM  140  H   UNK     0      18.672  -9.240   0.000  0.00  0.00           H+0
HETATM  141  H   UNK     0      21.339  -9.240   0.000  0.00  0.00           H+0
CONECT    1   56                                                            
CONECT    2   56                                                            
CONECT    3   57                                                            
CONECT    4   58                                                            
CONECT    5   59                                                            
CONECT    6   60                                                            
CONECT    7   61                                                            
CONECT    8   62                                                            
CONECT    9   63                                                            
CONECT   10   64                                                            
CONECT   11   65                                                            
CONECT   12   66                                                            
CONECT   13   67                                                            
CONECT   14   68                                                            
CONECT   15   69                                                            
CONECT   16   70                                                            
CONECT   17   71                                                            
CONECT   18   29   30                                                       
CONECT   19   31   32                                                       
CONECT   20   33   34                                                       
CONECT   21   35   36                                                       
CONECT   22   37   38                                                       
CONECT   23   39   40                                                       
CONECT   24   41   42                                                       
CONECT   25   43   44                                                       
CONECT   26   45   46                                                       
CONECT   27   47   48                                                       
CONECT   28   49   50                                                       
CONECT   29   18   56                                                       
CONECT   30   18   57                                                       
CONECT   31   19   57  120                                                  
CONECT   32   19   58                                                       
CONECT   33   20   58  121                                                  
CONECT   34   20   59                                                       
CONECT   35   21   59  122                                                  
CONECT   36   21   60                                                       
CONECT   37   22   60  123                                                  
CONECT   38   22   61                                                       
CONECT   39   23   61  124                                                  
CONECT   40   23   62                                                       
CONECT   41   24   62  125                                                  
CONECT   42   24   63                                                       
CONECT   43   25   63  126                                                  
CONECT   44   25   64                                                       
CONECT   45   26   64  127                                                  
CONECT   46   26   65                                                       
CONECT   47   27   65  128                                                  
CONECT   48   27   66                                                       
CONECT   49   28   72                                                       
CONECT   50   28   73                                                       
CONECT   51   52   74                                                       
CONECT   52   51   76                                                       
CONECT   53   54   66  129                                                  
CONECT   54   53  113                                                       
CONECT   55   75   95                                                       
CONECT   56    1    2   29                                                  
CONECT   57    3   30   31                                                  
CONECT   58    4   32   33                                                  
CONECT   59    5   34   35                                                  
CONECT   60    6   36   37                                                  
CONECT   61    7   38   39                                                  
CONECT   62    8   40   41                                                  
CONECT   63    9   42   43                                                  
CONECT   64   10   44   45                                                  
CONECT   65   11   46   47                                                  
CONECT   66   12   48   53                                                  
CONECT   67   13   80   90  130                                             
CONECT   68   14   81   89  131                                             
CONECT   69   15   84   91  132                                             
CONECT   70   16   82  114  133                                             
CONECT   71   17   92   96                                                  
CONECT   72   49   85   88  134                                             
CONECT   73   50   83   93  135                                             
CONECT   74   51   86   94  136                                             
CONECT   75   55   78  115  137                                             
CONECT   76   52   93   97                                                  
CONECT   77   79   87   92  138                                             
CONECT   78   75   79   98  139                                             
CONECT   79   77   78  114  140                                             
CONECT   80   67   91   99                                                  
CONECT   81   68   94  100                                                  
CONECT   82   70   89  101                                                  
CONECT   83   73   90  102                                                  
CONECT   84   69  103  104                                                  
CONECT   85   72  105  106                                                  
CONECT   86   74  107  108                                                  
CONECT   87   77  115  116  141                                             
CONECT   88   72                                                            
CONECT   89   68   82                                                       
CONECT   90   67   83                                                       
CONECT   91   69   80                                                       
CONECT   92   71   77                                                       
CONECT   93   73   76                                                       
CONECT   94   74   81                                                       
CONECT   95   55                                                            
CONECT   96   71                                                            
CONECT   97   76                                                            
CONECT   98   78                                                            
CONECT   99   80                                                            
CONECT  100   81                                                            
CONECT  101   82                                                            
CONECT  102   83                                                            
CONECT  103   84                                                            
CONECT  104   84                                                            
CONECT  105   85                                                            
CONECT  106   85                                                            
CONECT  107   86                                                            
CONECT  108   86                                                            
CONECT  109  118                                                            
CONECT  110  118                                                            
CONECT  111  119                                                            
CONECT  112  119                                                            
CONECT  113   54  118                                                       
CONECT  114   70   79                                                       
CONECT  115   75   87                                                       
CONECT  116   87  119                                                       
CONECT  117  118  119                                                       
CONECT  118  109  110  113  117                                             
CONECT  119  111  112  116  117                                             
CONECT  120   31                                                            
CONECT  121   33                                                            
CONECT  122   35                                                            
CONECT  123   37                                                            
CONECT  124   39                                                            
CONECT  125   41                                                            
CONECT  126   43                                                            
CONECT  127   45                                                            
CONECT  128   47                                                            
CONECT  129   53                                                            
CONECT  130   67                                                            
CONECT  131   68                                                            
CONECT  132   69                                                            
CONECT  133   70                                                            
CONECT  134   72                                                            
CONECT  135   73                                                            
CONECT  136   74                                                            
CONECT  137   75                                                            
CONECT  138   77                                                            
CONECT  139   78                                                            
CONECT  140   79                                                            
CONECT  141   87                                                            
MASTER        0    0    0    0    0    0    0    0  141    0  282    0
END

Synonyms

Value	Source
Di-trans-octa-cis-undecaprenyl diphospho-N-acetyl-alpha-D-muramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine	ChEBI
Di-trans-octa-cis-undecaprenyl diphospho-N-acetyl-a-D-muramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine	Generator
Di-trans-octa-cis-undecaprenyl diphospho-N-acetyl-α-D-muramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine	Generator
Undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-D-g-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine(4-)	Generator
Undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-D-γ-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine(4-)	Generator

Chemical Formula

C₈₇H₁₃₉N₇O₂₃P₂

Average Molecular Weight

1713.045

Monoisotopic Molecular Weight

1711.941952079

IUPAC Name

(4R)-N-[(1S,5R)-5-amino-5-carboxy-1-{[(1R)-1-{[(1R)-1-carboxyethyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}pentyl]-4-carboxy-4-{[(2S)-2-{[(2R)-1-hydroxy-2-{[(2R,3S,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}propylidene]amino}-1-oxidopropylidene]amino}butanecarboximidate

Traditional Name

(4R)-N-[(1S,5R)-5-amino-5-carboxy-1-{[(1R)-1-{[(1R)-1-carboxyethyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}pentyl]-4-carboxy-4-{[(2S)-2-{[(2R)-1-hydroxy-2-{[(2R,3S,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}propylidene]amino}-1-oxidopropylidene]amino}butanecarboximidate

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

InChI Identifier

InChI=1S/C87H143N7O23P2/c1-56(2)29-18-30-57(3)31-19-32-58(4)33-20-34-59(5)35-21-36-60(6)37-22-38-61(7)39-23-40-62(8)41-24-42-63(9)43-25-44-64(10)45-26-46-65(11)47-27-48-66(12)53-54-113-118(109,110)117-119(111,112)116-87-77(92-71(17)96)79(78(98)75(55-95)115-87)114-70(16)82(101)89-68(14)81(100)94-74(86(107)108)51-52-76(97)93-73(50-28-49-72(88)85(105)106)83(102)90-67(13)80(99)91-69(15)84(103)104/h29,31,33,35,37,39,41,43,45,47,53,67-70,72-75,77-79,87,95,98H,18-28,30,32,34,36,38,40,42,44,46,48-52,54-55,88H2,1-17H3,(H,89,101)(H,90,102)(H,91,99)(H,92,96)(H,93,97)(H,94,100)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)/p-4/b57-31+,58-33+,59-35-,60-37-,61-39-,62-41-,63-43-,64-45-,65-47-,66-53-/t67-,68+,69-,70-,72-,73+,74-,75-,77-,78-,79-,87-/m1/s1

InChI Key

PNWZQTONLRRPST-KLDRQJOASA-J

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
Alpha-oligopeptide
Polyprenyl monophosphate
Polyprenyl phosphate skeleton
Alpha peptide
N-acyl-alpha-hexosamine
Glutamine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
Alanine or derivatives
Alpha-amino acid
N-substituted-alpha-amino acid
Organic pyrophosphate
Alpha-amino acid or derivatives
D-alpha-amino acid
Monosaccharide phosphate
Isoprenoid phosphate
Tricarboxylic acid or derivatives
N-acyl-amine
Monosaccharide
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Oxane
Fatty amide
Fatty acyl
Acetamide
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Amino acid or derivatives
Amino acid
Carboxylic acid salt
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Carboxylic acid
Dialkyl ether
Ether
Organic salt
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Amine
Primary aliphatic amine
Primary amine
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organic anion
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

organophosphonate oxoanion (CHEBI:61387 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	16.7	ChemAxon
pKa (Strongest Acidic)	1.7	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	27	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	505.99 Å²	ChemAxon
Rotatable Bond Count	60	ChemAxon
Refractivity	511.48 m³·mol⁻¹	ChemAxon
Polarizability	183.23 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

Proteins

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Related Health Condition	Evidence Type	Measured in Matrix	Data Source	Reference

Microbial Sources

Kingdom	Phylum	Total species	Hosts and Body Sites
	Cyanobacteria	34	Human
	Firmicutes	78	Human Feces; Human ; Catfish
	Proteobacteria	423	Human ; Pig ; Cattle ; Rat ; Sheep ; Human Feces; Lion ; Chicken ; American dog tick ; Turkey
	Actinobacteria	63	Human ; Human Feces; Cattle
	Acidobacteria	3
	Bacteroidetes	14	Human
	Aquificae	3
	Spirochaetes	18	Human ; Pig
	Chloroflexi	4
	Chlamydiae	10	Human ; Cat
	Chlorobi	11
	Deinococcus-Thermus	4
NULL	Proteobacteria	2
	Dictyoglomi	2
	Elusimicrobia	2
	Thermotogae	10
	Fusobacteria	1	Human
	Gemmatimonadetes	1
	Verrucomicrobia	2
Archaea	Euryarchaeota	1
		1
	Nitrospirae	1

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details

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

26332213

KEGG Compound ID

Not Available

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

52940090

PDB ID

Not Available

ChEBI ID

61387

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 di-trans-octa-cis-undecaprenyl diphospho-N-acetyl-alpha-D-muramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine (MMDBc0055906)

MOL for #<Metabolite:0x0000564abf9e1780>

3D MOL for #<Metabolite:0x0000564abf9e1780>

3D SDF for #<Metabolite:0x0000564abf9e1780>

3D-SDF for #<Metabolite:0x0000564abf9e1780>

PDB for #<Metabolite:0x0000564abf9e1780>

3D PDB for #<Metabolite:0x0000564abf9e1780>

SMILES for #<Metabolite:0x0000564abf9e1780>

INCHI for #<Metabolite:0x0000564abf9e1780>

Structure for #<Metabolite:0x0000564abf9e1780>

3D Structure for #<Metabolite:0x0000564abf9e1780>