MiMeDB: Showing metabocard for Mur2Ac(oyl-L-Ala-gamma-D-Glu-L-Lys-D-Ala-D-Ala)-di-trans,octa-cis-undecaprenyl diphosphate (MMDBc0056091)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:16:24 UTC

Update Date

2022-08-12 20:09:34 UTC

Metabolite ID

MMDBc0056091

Metabolite Identification

Common Name

Mur2Ac(oyl-L-Ala-gamma-D-Glu-L-Lys-D-Ala-D-Ala)-di-trans,octa-cis-undecaprenyl diphosphate

Description

undecaprenyldiphosphonato-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanyl-D-alanine(3-), also known as mur2ac(oyl-L-ala-gamma-D-glu-L-lys-D-ala-D-ala)-di-trans,octa-cis-undecaprenyl diphosphate, 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 undecaprenyldiphosphonato-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanyl-D-alanine(3-).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172222162D          

137137  0  0  1  0            999 V2000
  -12.1460    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4328    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8618   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039   14.4375    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
  -10.7171   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    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
   -5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -16.4328   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4328   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0026    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -16.4328   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.2894   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.4315   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -15.7184    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -15.0039   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2881    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868  -11.5500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.8579   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   -4.2868    4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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112 86  1  0  0  0  0
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 75133  1  6  0  0  0
 77134  1  1  0  0  0
 78135  1  1  0  0  0
 79136  1  6  0  0  0
 86137  1  1  0  0  0
M  CHG  3  95  -1  96  -1  98  -1
M  END


  Mrv1652306172222162D          

137137  0  0  1  0            999 V2000
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MMDBc0056091

> <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])(CCCCN)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/C86H143N7O21P2/c1-57(2)30-20-31-58(3)32-21-33-59(4)34-22-35-60(5)36-23-37-61(6)38-24-39-62(7)40-25-41-63(8)42-26-43-64(9)44-27-45-65(10)46-28-47-66(11)48-29-49-67(12)53-55-110-115(106,107)114-116(108,109)113-86-77(91-72(17)95)79(78(97)75(56-94)112-86)111-71(16)82(100)88-69(14)81(99)93-74(85(104)105)51-52-76(96)92-73(50-18-19-54-87)83(101)89-68(13)80(98)90-70(15)84(102)103/h30,32,34,36,38,40,42,44,46,48,53,68-71,73-75,77-79,86,94,97H,18-29,31,33,35,37,39,41,43,45,47,49-52,54-56,87H2,1-17H3,(H,88,100)(H,89,101)(H,90,98)(H,91,95)(H,92,96)(H,93,99)(H,102,103)(H,104,105)(H,106,107)(H,108,109)/p-3/b58-32+,59-34+,60-36-,61-38-,62-40-,63-42-,64-44-,65-46-,66-48-,67-53-/t68-,69+,70-,71-,73+,74-,75-,77-,78-,79-,86-/m1/s1

> <INCHI_KEY>
SULOOAFLXMQJSF-OGDYFQGPSA-K

> <FORMULA>
C86H140N7O21P2

> <MOLECULAR_WEIGHT>
1670.043

> <EXACT_MASS>
1668.959399292

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_ATOM_COUNT>
256

> <JCHEM_AVERAGE_POLARIZABILITY>
180.84471773174178

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
17.01026307666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.6272416685207545

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6888111796692598

> <JCHEM_POLAR_SURFACE_AREA>
465.8600000000001

> <JCHEM_REFRACTIVITY>
495.09739999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
59

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-N-[(1S)-5-amino-1-{[(1R)-1-{[(1R)-1-carboxyethyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}pentyl]-4-carboxy-4-{[(2S)-1-hydroxy-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}propylidene]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     -22.673   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -25.340   8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -28.007  13.090   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -30.675  17.710   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -33.342  22.330   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -28.007  26.950   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -26.674  20.020   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -20.005  22.330   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -18.672  15.400   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -12.003  17.710   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.669  10.780   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001  13.090   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001 -19.250   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336 -20.790   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -25.340  11.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -28.007  16.170   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -30.675  20.790   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -30.675  25.410   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -26.674  23.100   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -22.673  20.790   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -18.672  18.480   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -14.670  16.170   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -10.669  13.860   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -24.006  10.780   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -25.340  13.090   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -26.674  15.400   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -28.007  17.710   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -29.341  20.020   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -30.675  22.330   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -32.008  24.640   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -29.341  24.640   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -26.674  24.640   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -25.340  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     -21.339  20.020   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -18.672  20.020   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -17.338  17.710   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -16.004  15.400   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -13.337  15.400   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -10.669  15.400   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -9.336  13.090   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -8.002  10.780   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -24.006   9.240   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -26.674  13.860   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -29.341  18.480   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -32.008  23.100   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -28.007  25.410   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -25.340  20.790   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -20.005  20.790   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -17.338  16.170   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0     -12.003  16.170   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -9.336  11.550   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       8.002 -21.560   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       6.668 -19.250   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0       8.002 -23.100   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   87  N   UNK     0      -2.667 -13.860   0.000  0.00  0.00           N+0
HETATM   88  N   UNK     0       5.335  -4.620   0.000  0.00  0.00           N+0
HETATM   89  N   UNK     0       5.335 -16.940   0.000  0.00  0.00           N+0
HETATM   90  N   UNK     0       6.668 -20.790   0.000  0.00  0.00           N+0
HETATM   91  N   UNK     0       4.001   2.310   0.000  0.00  0.00           N+0
HETATM   92  N   UNK     0       5.335 -13.860   0.000  0.00  0.00           N+0
HETATM   93  N   UNK     0       8.002  -7.700   0.000  0.00  0.00           N+0
HETATM   94  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O-1
HETATM   96  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O-1
HETATM   97  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   98  O   UNK     0       8.002 -18.480   0.000  0.00  0.00           O-1
HETATM   99  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM  100  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM  101  O   UNK     0       2.667 -16.940   0.000  0.00  0.00           O+0
HETATM  102  O   UNK     0       9.336 -23.870   0.000  0.00  0.00           O+0
HETATM  103  O   UNK     0       6.668 -23.870   0.000  0.00  0.00           O+0
HETATM  104  O   UNK     0       9.336 -11.550   0.000  0.00  0.00           O+0
HETATM  105  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
HETATM  106  O   UNK     0      -2.874   6.930   0.000  0.00  0.00           O+0
HETATM  107  O   UNK     0       0.206   6.930   0.000  0.00  0.00           O+0
HETATM  108  O   UNK     0      -0.770   3.286   0.000  0.00  0.00           O+0
HETATM  109  O   UNK     0       0.770   5.954   0.000  0.00  0.00           O+0
HETATM  110  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM  111  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM  112  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM  113  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM  114  O   UNK     0      -1.334   5.390   0.000  0.00  0.00           O+0
HETATM  115  P   UNK     0      -1.334   6.930   0.000  0.00  0.00           P+0
HETATM  116  P   UNK     0       0.000   4.620   0.000  0.00  0.00           P+0
HETATM  117  H   UNK     0     -25.340  16.170   0.000  0.00  0.00           H+0
HETATM  118  H   UNK     0     -28.007  20.790   0.000  0.00  0.00           H+0
HETATM  119  H   UNK     0     -33.342  25.410   0.000  0.00  0.00           H+0
HETATM  120  H   UNK     0     -25.340  25.410   0.000  0.00  0.00           H+0
HETATM  121  H   UNK     0     -24.006  18.480   0.000  0.00  0.00           H+0
HETATM  122  H   UNK     0     -17.338  20.790   0.000  0.00  0.00           H+0
HETATM  123  H   UNK     0     -16.004  13.860   0.000  0.00  0.00           H+0
HETATM  124  H   UNK     0      -9.336  16.170   0.000  0.00  0.00           H+0
HETATM  125  H   UNK     0      -8.002   9.240   0.000  0.00  0.00           H+0
HETATM  126  H   UNK     0      -1.334  11.550   0.000  0.00  0.00           H+0
HETATM  127  H   UNK     0       5.335 -20.020   0.000  0.00  0.00           H+0
HETATM  128  H   UNK     0       8.002  -6.160   0.000  0.00  0.00           H+0
HETATM  129  H   UNK     0       9.336 -22.330   0.000  0.00  0.00           H+0
HETATM  130  H   UNK     0       4.001  -3.850   0.000  0.00  0.00           H+0
HETATM  131  H   UNK     0       2.667 -15.400   0.000  0.00  0.00           H+0
HETATM  132  H   UNK     0       8.002 -10.780   0.000  0.00  0.00           H+0
HETATM  133  H   UNK     0       0.000  -1.540   0.000  0.00  0.00           H+0
HETATM  134  H   UNK     0       4.001   0.770   0.000  0.00  0.00           H+0
HETATM  135  H   UNK     0       2.667  -1.540   0.000  0.00  0.00           H+0
HETATM  136  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
HETATM  137  H   UNK     0       2.667   3.080   0.000  0.00  0.00           H+0
CONECT    1   57                                                            
CONECT    2   57                                                            
CONECT    3   58                                                            
CONECT    4   59                                                            
CONECT    5   60                                                            
CONECT    6   61                                                            
CONECT    7   62                                                            
CONECT    8   63                                                            
CONECT    9   64                                                            
CONECT   10   65                                                            
CONECT   11   66                                                            
CONECT   12   67                                                            
CONECT   13   68                                                            
CONECT   14   69                                                            
CONECT   15   70                                                            
CONECT   16   71                                                            
CONECT   17   72                                                            
CONECT   18   19   50                                                       
CONECT   19   18   54                                                       
CONECT   20   30   31                                                       
CONECT   21   32   33                                                       
CONECT   22   34   35                                                       
CONECT   23   36   37                                                       
CONECT   24   38   39                                                       
CONECT   25   40   41                                                       
CONECT   26   42   43                                                       
CONECT   27   44   45                                                       
CONECT   28   46   47                                                       
CONECT   29   48   49                                                       
CONECT   30   20   57                                                       
CONECT   31   20   58                                                       
CONECT   32   21   58  117                                                  
CONECT   33   21   59                                                       
CONECT   34   22   59  118                                                  
CONECT   35   22   60                                                       
CONECT   36   23   60  119                                                  
CONECT   37   23   61                                                       
CONECT   38   24   61  120                                                  
CONECT   39   24   62                                                       
CONECT   40   25   62  121                                                  
CONECT   41   25   63                                                       
CONECT   42   26   63  122                                                  
CONECT   43   26   64                                                       
CONECT   44   27   64  123                                                  
CONECT   45   27   65                                                       
CONECT   46   28   65  124                                                  
CONECT   47   28   66                                                       
CONECT   48   29   66  125                                                  
CONECT   49   29   67                                                       
CONECT   50   18   73                                                       
CONECT   51   52   74                                                       
CONECT   52   51   76                                                       
CONECT   53   55   67  126                                                  
CONECT   54   19   87                                                       
CONECT   55   53  110                                                       
CONECT   56   75   94                                                       
CONECT   57    1    2   30                                                  
CONECT   58    3   31   32                                                  
CONECT   59    4   33   34                                                  
CONECT   60    5   35   36                                                  
CONECT   61    6   37   38                                                  
CONECT   62    7   39   40                                                  
CONECT   63    8   41   42                                                  
CONECT   64    9   43   44                                                  
CONECT   65   10   45   46                                                  
CONECT   66   11   47   48                                                  
CONECT   67   12   49   53                                                  
CONECT   68   13   80   89  127                                             
CONECT   69   14   81   88  128                                             
CONECT   70   15   84   90  129                                             
CONECT   71   16   82  111  130                                             
CONECT   72   17   91   95                                                  
CONECT   73   50   83   92  131                                             
CONECT   74   51   85   93  132                                             
CONECT   75   56   78  112  133                                             
CONECT   76   52   92   96                                                  
CONECT   77   79   86   91  134                                             
CONECT   78   75   79   97  135                                             
CONECT   79   77   78  111  136                                             
CONECT   80   68   90   98                                                  
CONECT   81   69   93   99                                                  
CONECT   82   71   88  100                                                  
CONECT   83   73   89  101                                                  
CONECT   84   70  102  103                                                  
CONECT   85   74  104  105                                                  
CONECT   86   77  112  113  137                                             
CONECT   87   54                                                            
CONECT   88   69   82                                                       
CONECT   89   68   83                                                       
CONECT   90   70   80                                                       
CONECT   91   72   77                                                       
CONECT   92   73   76                                                       
CONECT   93   74   81                                                       
CONECT   94   56                                                            
CONECT   95   72                                                            
CONECT   96   76                                                            
CONECT   97   78                                                            
CONECT   98   80                                                            
CONECT   99   81                                                            
CONECT  100   82                                                            
CONECT  101   83                                                            
CONECT  102   84                                                            
CONECT  103   84                                                            
CONECT  104   85                                                            
CONECT  105   85                                                            
CONECT  106  115                                                            
CONECT  107  115                                                            
CONECT  108  116                                                            
CONECT  109  116                                                            
CONECT  110   55  115                                                       
CONECT  111   71   79                                                       
CONECT  112   75   86                                                       
CONECT  113   86  116                                                       
CONECT  114  115  116                                                       
CONECT  115  106  107  110  114                                             
CONECT  116  108  109  113  114                                             
CONECT  117   32                                                            
CONECT  118   34                                                            
CONECT  119   36                                                            
CONECT  120   38                                                            
CONECT  121   40                                                            
CONECT  122   42                                                            
CONECT  123   44                                                            
CONECT  124   46                                                            
CONECT  125   48                                                            
CONECT  126   53                                                            
CONECT  127   68                                                            
CONECT  128   69                                                            
CONECT  129   70                                                            
CONECT  130   71                                                            
CONECT  131   73                                                            
CONECT  132   74                                                            
CONECT  133   75                                                            
CONECT  134   77                                                            
CONECT  135   78                                                            
CONECT  136   79                                                            
CONECT  137   86                                                            
MASTER        0    0    0    0    0    0    0    0  137    0  274    0
END

Synonyms

Value	Source
Mur2ac(oyl-L-ala-gamma-D-glu-L-lys-D-ala-D-ala)-di-trans,octa-cis-undecaprenyl diphosphate	ChEBI
Mur2ac(oyl-L-ala-g-D-glu-L-lys-D-ala-D-ala)-di-trans,octa-cis-undecaprenyl diphosphate	Generator
Mur2ac(oyl-L-ala-g-D-glu-L-lys-D-ala-D-ala)-di-trans,octa-cis-undecaprenyl diphosphoric acid	Generator
Mur2ac(oyl-L-ala-gamma-D-glu-L-lys-D-ala-D-ala)-di-trans,octa-cis-undecaprenyl diphosphoric acid	Generator
Mur2ac(oyl-L-ala-γ-D-glu-L-lys-D-ala-D-ala)-di-trans,octa-cis-undecaprenyl diphosphate	Generator
Mur2ac(oyl-L-ala-γ-D-glu-L-lys-D-ala-D-ala)-di-trans,octa-cis-undecaprenyl diphosphoric acid	Generator
Undecaprenyldiphosphonato-N-acetylmuramoyl-L-alanyl-D-g-glutamyl-L-lysyl-D-alanyl-D-alanine(3-)	Generator
Undecaprenyldiphosphonato-N-acetylmuramoyl-L-alanyl-D-γ-glutamyl-L-lysyl-D-alanyl-D-alanine(3-)	Generator

Molecular Formula

C₈₆H₁₄₀N₇O₂₁P₂

Average Mass

1670.043

Monoisotopic Mass

1668.959399292

IUPAC Name

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

Traditional Name

(4R)-N-[(1S)-5-amino-1-{[(1R)-1-{[(1R)-1-carboxyethyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}pentyl]-4-carboxy-4-{[(2S)-1-hydroxy-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}propylidene]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])(CCCCN)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/C86H143N7O21P2/c1-57(2)30-20-31-58(3)32-21-33-59(4)34-22-35-60(5)36-23-37-61(6)38-24-39-62(7)40-25-41-63(8)42-26-43-64(9)44-27-45-65(10)46-28-47-66(11)48-29-49-67(12)53-55-110-115(106,107)114-116(108,109)113-86-77(91-72(17)95)79(78(97)75(56-94)112-86)111-71(16)82(100)88-69(14)81(99)93-74(85(104)105)51-52-76(96)92-73(50-18-19-54-87)83(101)89-68(13)80(98)90-70(15)84(102)103/h30,32,34,36,38,40,42,44,46,48,53,68-71,73-75,77-79,86,94,97H,18-29,31,33,35,37,39,41,43,45,47,49-52,54-56,87H2,1-17H3,(H,88,100)(H,89,101)(H,90,98)(H,91,95)(H,92,96)(H,93,99)(H,102,103)(H,104,105)(H,106,107)(H,108,109)/p-3/b58-32+,59-34+,60-36-,61-38-,62-40-,63-42-,64-44-,65-46-,66-48-,67-53-/t68-,69+,70-,71-,73+,74-,75-,77-,78-,79-,86-/m1/s1

InChI Key

SULOOAFLXMQJSF-OGDYFQGPSA-K

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
Bactoprenol diphosphate
Polyprenyl phospho carbohydrate
Alpha-oligopeptide
Polyprenyl monophosphate
Polyprenyl phosphate skeleton
Alpha peptide
Glutamine or derivatives
N-acyl-alpha-hexosamine
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alanine or derivatives
Organic pyrophosphate
Monosaccharide phosphate
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Isoprenoid phosphate
Organic phosphoric acid derivative
N-acyl-amine
Oxane
Phosphoric acid ester
Fatty acyl
Dicarboxylic acid or derivatives
Fatty amide
Alkyl phosphate
Monosaccharide
Acetamide
Carboxylic acid salt
Amino acid
Amino acid or derivatives
Carboxamide group
Secondary alcohol
Secondary carboxylic acid amide
Carboxylic acid derivative
Oxacycle
Carboxylic acid
Dialkyl ether
Organoheterocyclic compound
Ether
Organic salt
Amine
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
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:60032 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	17.01	ChemAxon
pKa (Strongest Acidic)	1.69	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	25	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	465.86 Å²	ChemAxon
Rotatable Bond Count	59	ChemAxon
Refractivity	495.1 m³·mol⁻¹	ChemAxon
Polarizability	180.84 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	Firmicutes	82	Human ; Human feces; Cattle ; Human subgingival plaque; Human saliva

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

26331796

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46878496

PDB ID

Not Available

ChEBI ID

60032

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 Mur2Ac(oyl-L-Ala-gamma-D-Glu-L-Lys-D-Ala-D-Ala)-di-trans,octa-cis-undecaprenyl diphosphate (MMDBc0056091)

MOL for #<Metabolite:0x00007fed1525c9e8>

3D MOL for #<Metabolite:0x00007fed1525c9e8>

3D SDF for #<Metabolite:0x00007fed1525c9e8>

3D-SDF for #<Metabolite:0x00007fed1525c9e8>

PDB for #<Metabolite:0x00007fed1525c9e8>

3D PDB for #<Metabolite:0x00007fed1525c9e8>

SMILES for #<Metabolite:0x00007fed1525c9e8>

INCHI for #<Metabolite:0x00007fed1525c9e8>

Structure for #<Metabolite:0x00007fed1525c9e8>

3D Structure for #<Metabolite:0x00007fed1525c9e8>