MiMeDB: Showing metabocard for beta-D-GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-D-isoglutaminyl-L-Lys-D-Ala-D-Ala)-di-trans,octa-cis-undecaprenyl diphosphate (MMDBc0055761)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:04:33 UTC

Update Date

2025-10-07 16:09:20 UTC

Metabolite ID

MMDBc0055761

Metabolite Identification

Common Name

beta-D-GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-D-isoglutaminyl-L-Lys-D-Ala-D-Ala)-di-trans,octa-cis-undecaprenyl diphosphate

Description

beta-D-GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-D-isoglutaminyl-L-Lys-D-Ala-D-Ala)-di-trans,octa-cis-undecaprenyl diphosphate is a glycosyl donor involved in bacterial cell wall biosynthesis. There is little literature available on this metabolite, indicating that further research may be needed to fully understand its biological significance and functions.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172222042D          

156157  0  0  1  0            999 V2000
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   15.0039  -30.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1460  -25.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -22.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7171  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7171   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7184    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4328    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2894  -26.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4315  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8605   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0039    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7184    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.5762    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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122 56  1  0  0  0  0
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 86123  1  6  0  0  0
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130120  1  0  0  0  0
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130128  1  0  0  0  0
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139 49  1  0  0  0  0
140 54  1  0  0  0  0
 70141  1  1  0  0  0
 71142  1  1  0  0  0
 72143  1  6  0  0  0
 73144  1  6  0  0  0
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 85153  1  1  0  0  0
 86154  1  6  0  0  0
 93155  1  6  0  0  0
 94156  1  1  0  0  0
M  CHG  2 106  -1 107  -1
M  END


  Mrv1652306172222042D          

156157  0  0  1  0            999 V2000
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100 74  2  0  0  0  0
 81100  1  6  0  0  0
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 77102  1  1  0  0  0
102 80  2  0  0  0  0
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103 89  2  0  0  0  0
104 57  1  0  0  0  0
105 58  1  0  0  0  0
106 74  1  0  0  0  0
107 75  1  0  0  0  0
 80108  1  4  0  0  0
 83109  1  6  0  0  0
 84110  1  6  0  0  0
111 87  1  0  0  0  0
 88112  1  4  0  0  0
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 90114  1  4  0  0  0
 91115  1  4  0  0  0
116 92  2  0  0  0  0
117 92  1  0  0  0  0
122 56  1  0  0  0  0
123 73  1  0  0  0  0
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124 78  1  0  0  0  0
124 93  1  0  0  0  0
125 79  1  0  0  0  0
125 94  1  0  0  0  0
 85126  1  6  0  0  0
 93126  1  1  0  0  0
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129118  1  0  0  0  0
129119  2  0  0  0  0
129122  1  0  0  0  0
129128  1  0  0  0  0
130120  1  0  0  0  0
130121  2  0  0  0  0
130127  1  0  0  0  0
130128  1  0  0  0  0
131 33  1  0  0  0  0
132 35  1  0  0  0  0
133 37  1  0  0  0  0
134 39  1  0  0  0  0
135 41  1  0  0  0  0
136 43  1  0  0  0  0
137 45  1  0  0  0  0
138 47  1  0  0  0  0
139 49  1  0  0  0  0
140 54  1  0  0  0  0
 70141  1  1  0  0  0
 71142  1  1  0  0  0
 72143  1  6  0  0  0
 73144  1  6  0  0  0
 76145  1  1  0  0  0
 77146  1  1  0  0  0
 78147  1  6  0  0  0
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 81149  1  1  0  0  0
 82150  1  1  0  0  0
 83151  1  1  0  0  0
 84152  1  6  0  0  0
 85153  1  1  0  0  0
 86154  1  6  0  0  0
 93155  1  6  0  0  0
 94156  1  1  0  0  0
M  CHG  2 106  -1 107  -1
M  END
> <DATABASE_ID>
MMDBc0055761

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

> <INCHI_IDENTIFIER>
InChI=1S/C94H157N9O25P2/c1-59(2)31-21-32-60(3)33-22-34-61(4)35-23-36-62(5)37-24-38-63(6)39-25-40-64(7)41-26-42-65(8)43-27-44-66(9)45-28-46-67(10)47-29-48-68(11)49-30-50-69(12)54-56-122-129(118,119)128-130(120,121)127-94-82(101-75(18)107)86(85(79(58-105)125-94)126-93-81(100-74(17)106)84(110)83(109)78(57-104)124-93)123-73(16)90(114)97-71(14)89(113)103-76(87(96)111)52-53-80(108)102-77(51-19-20-55-95)91(115)98-70(13)88(112)99-72(15)92(116)117/h31,33,35,37,39,41,43,45,47,49,54,70-73,76-79,81-86,93-94,104-105,109-110H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-58,95H2,1-18H3,(H2,96,111)(H,97,114)(H,98,115)(H,99,112)(H,100,106)(H,101,107)(H,102,108)(H,103,113)(H,116,117)(H,118,119)(H,120,121)/p-2/b60-33+,61-35+,62-37-,63-39-,64-41-,65-43-,66-45-,67-47-,68-49-,69-54-/t70-,71+,72-,73-,76-,77+,78-,79-,81-,82-,83-,84-,85-,86-,93+,94-/m1/s1

> <INCHI_KEY>
CALJPWOWZPDIQK-PRHZHQPTSA-L

> <FORMULA>
C94H155N9O25P2

> <MOLECULAR_WEIGHT>
1873.261

> <EXACT_MASS>
1872.062032683

> <JCHEM_ACCEPTOR_COUNT>
31

> <JCHEM_ATOM_COUNT>
285

> <JCHEM_AVERAGE_POLARIZABILITY>
201.31919658084203

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4-[(1R)-1-{[(1S)-1-{[(1R)-3-{[(1S)-5-amino-1-{[(1R)-1-{[(1R)-1-carboxyethyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}pentyl]-C-hydroxycarbonimidoyl}-1-(C-hydroxycarbonimidoyl)propyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}ethoxy]-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-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanecarboximidate

> <JCHEM_LOGP>
15.783657877666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.683524818048443

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6958773537233949

> <JCHEM_POLAR_SURFACE_AREA>
561.3200000000002

> <JCHEM_REFRACTIVITY>
541.3422

> <JCHEM_ROTATABLE_BOND_COUNT>
63

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4-[(1R)-1-{[(1S)-1-{[(1R)-3-{[(1S)-5-amino-1-{[(1R)-1-{[(1R)-1-carboxyethyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}pentyl]-C-hydroxycarbonimidoyl}-1-(C-hydroxycarbonimidoyl)propyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}ethoxy]-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-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanecarboximidate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0      30.675 -56.210   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      28.007 -56.210   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.340 -51.590   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.673 -46.970   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      25.340 -42.350   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.005 -37.730   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      25.340 -33.110   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.005 -28.490   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.340 -23.870   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.005 -19.250   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.340 -14.630   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.005 -10.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.005   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      29.341   9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      30.675   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      34.676   6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.673   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.338   8.470   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.004   9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      28.007 -53.130   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      25.340 -48.510   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      22.673 -43.890   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      22.673 -39.270   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.673 -34.650   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.673 -30.030   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      22.673 -25.410   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      22.673 -20.790   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      22.673 -16.170   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      22.673 -11.550   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      29.341 -53.900   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      28.007 -51.590   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      26.674 -49.280   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      25.340 -46.970   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      24.006 -44.660   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      22.673 -42.350   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      24.006 -40.040   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      22.673 -37.730   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      21.339 -35.420   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      22.673 -33.110   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      24.006 -30.800   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      22.673 -28.490   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      21.339 -26.180   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      22.673 -23.870   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      24.006 -21.560   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      22.673 -19.250   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      21.339 -16.940   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      22.673 -14.630   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      24.006 -12.320   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      22.673 -10.010   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      18.672   9.240   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      24.006  10.780   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      24.006   9.240   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      21.339  -7.700   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      14.670   8.470   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      22.673  -6.930   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      33.342  -2.310   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      30.675  -0.770   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      29.341 -55.440   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      26.674 -50.820   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      24.006 -46.200   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      24.006 -41.580   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      21.339 -36.960   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      24.006 -32.340   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      21.339 -27.720   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      24.006 -23.100   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      21.339 -18.480   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      24.006 -13.860   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      21.339  -9.240   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      28.007   8.470   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      29.341   4.620   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      34.676   4.620   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      24.006   1.540   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      25.340  11.550   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      20.005   8.470   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      33.342  -0.770   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      29.341   0.000   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      22.673   8.470   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      33.342   2.310   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      26.674   1.540   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      34.676   0.000   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      34.676   1.540   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      29.341   1.540   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      28.007   2.310   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      25.340  13.090   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      17.338   3.850   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      26.674   9.240   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      29.341   6.160   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      20.005   6.930   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      32.008   1.540   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      26.674   0.000   0.000  0.00  0.00           C+0
HETATM   95  N   UNK     0      13.337   9.240   0.000  0.00  0.00           N+0
HETATM   96  N   UNK     0      24.006  13.860   0.000  0.00  0.00           N+0
HETATM   97  N   UNK     0      28.007   6.930   0.000  0.00  0.00           N+0
HETATM   98  N   UNK     0      18.672   6.160   0.000  0.00  0.00           N+0
HETATM   99  N   UNK     0      17.338   2.310   0.000  0.00  0.00           N+0
HETATM  100  N   UNK     0      33.342   3.850   0.000  0.00  0.00           N+0
HETATM  101  N   UNK     0      25.340   2.310   0.000  0.00  0.00           N+0
HETATM  102  N   UNK     0      21.339   9.240   0.000  0.00  0.00           N+0
HETATM  103  N   UNK     0      26.674  10.780   0.000  0.00  0.00           N+0
HETATM  104  O   UNK     0      34.676  -3.080   0.000  0.00  0.00           O+0
HETATM  105  O   UNK     0      30.675  -2.310   0.000  0.00  0.00           O+0
HETATM  106  O   UNK     0      36.009   3.850   0.000  0.00  0.00           O-1
HETATM  107  O   UNK     0      24.006   0.000   0.000  0.00  0.00           O-1
HETATM  108  O   UNK     0      22.673   6.930   0.000  0.00  0.00           O+0
HETATM  109  O   UNK     0      36.009  -0.770   0.000  0.00  0.00           O+0
HETATM  110  O   UNK     0      36.009   2.310   0.000  0.00  0.00           O+0
HETATM  111  O   UNK     0      26.674  13.860   0.000  0.00  0.00           O+0
HETATM  112  O   UNK     0      16.004   4.620   0.000  0.00  0.00           O+0
HETATM  113  O   UNK     0      25.340   8.470   0.000  0.00  0.00           O+0
HETATM  114  O   UNK     0      30.675   6.930   0.000  0.00  0.00           O+0
HETATM  115  O   UNK     0      21.339   6.160   0.000  0.00  0.00           O+0
HETATM  116  O   UNK     0      17.338  -0.770   0.000  0.00  0.00           O+0
HETATM  117  O   UNK     0      14.670  -0.770   0.000  0.00  0.00           O+0
HETATM  118  O   UNK     0      24.776  -5.954   0.000  0.00  0.00           O+0
HETATM  119  O   UNK     0      23.236  -3.286   0.000  0.00  0.00           O+0
HETATM  120  O   UNK     0      26.880  -2.310   0.000  0.00  0.00           O+0
HETATM  121  O   UNK     0      23.800  -2.310   0.000  0.00  0.00           O+0
HETATM  122  O   UNK     0      22.673  -5.390   0.000  0.00  0.00           O+0
HETATM  123  O   UNK     0      28.007   3.850   0.000  0.00  0.00           O+0
HETATM  124  O   UNK     0      32.008   0.000   0.000  0.00  0.00           O+0
HETATM  125  O   UNK     0      28.007  -0.770   0.000  0.00  0.00           O+0
HETATM  126  O   UNK     0      30.675   2.310   0.000  0.00  0.00           O+0
HETATM  127  O   UNK     0      25.340  -0.770   0.000  0.00  0.00           O+0
HETATM  128  O   UNK     0      25.340  -3.850   0.000  0.00  0.00           O+0
HETATM  129  P   UNK     0      24.006  -4.620   0.000  0.00  0.00           P+0
HETATM  130  P   UNK     0      25.340  -2.310   0.000  0.00  0.00           P+0
HETATM  131  H   UNK     0      28.007 -48.510   0.000  0.00  0.00           H+0
HETATM  132  H   UNK     0      25.340 -43.890   0.000  0.00  0.00           H+0
HETATM  133  H   UNK     0      25.340 -39.270   0.000  0.00  0.00           H+0
HETATM  134  H   UNK     0      20.005 -34.650   0.000  0.00  0.00           H+0
HETATM  135  H   UNK     0      25.340 -30.030   0.000  0.00  0.00           H+0
HETATM  136  H   UNK     0      20.005 -25.410   0.000  0.00  0.00           H+0
HETATM  137  H   UNK     0      25.340 -20.790   0.000  0.00  0.00           H+0
HETATM  138  H   UNK     0      20.005 -16.170   0.000  0.00  0.00           H+0
HETATM  139  H   UNK     0      25.340 -11.550   0.000  0.00  0.00           H+0
HETATM  140  H   UNK     0      20.005  -6.930   0.000  0.00  0.00           H+0
HETATM  141  H   UNK     0      18.672   3.080   0.000  0.00  0.00           H+0
HETATM  142  H   UNK     0      28.007  10.010   0.000  0.00  0.00           H+0
HETATM  143  H   UNK     0      14.670   0.770   0.000  0.00  0.00           H+0
HETATM  144  H   UNK     0      30.675   5.390   0.000  0.00  0.00           H+0
HETATM  145  H   UNK     0      24.006  12.320   0.000  0.00  0.00           H+0
HETATM  146  H   UNK     0      18.672   7.700   0.000  0.00  0.00           H+0
HETATM  147  H   UNK     0      34.676  -1.540   0.000  0.00  0.00           H+0
HETATM  148  H   UNK     0      30.675   0.770   0.000  0.00  0.00           H+0
HETATM  149  H   UNK     0      34.676   3.080   0.000  0.00  0.00           H+0
HETATM  150  H   UNK     0      26.674   3.080   0.000  0.00  0.00           H+0
HETATM  151  H   UNK     0      36.009   0.770   0.000  0.00  0.00           H+0
HETATM  152  H   UNK     0      33.342   0.770   0.000  0.00  0.00           H+0
HETATM  153  H   UNK     0      29.341   3.080   0.000  0.00  0.00           H+0
HETATM  154  H   UNK     0      28.007   0.770   0.000  0.00  0.00           H+0
HETATM  155  H   UNK     0      32.008   3.080   0.000  0.00  0.00           H+0
HETATM  156  H   UNK     0      25.340   0.770   0.000  0.00  0.00           H+0
CONECT    1   59                                                            
CONECT    2   59                                                            
CONECT    3   60                                                            
CONECT    4   61                                                            
CONECT    5   62                                                            
CONECT    6   63                                                            
CONECT    7   64                                                            
CONECT    8   65                                                            
CONECT    9   66                                                            
CONECT   10   67                                                            
CONECT   11   68                                                            
CONECT   12   69                                                            
CONECT   13   70                                                            
CONECT   14   71                                                            
CONECT   15   72                                                            
CONECT   16   73                                                            
CONECT   17   74                                                            
CONECT   18   75                                                            
CONECT   19   20   51                                                       
CONECT   20   19   55                                                       
CONECT   21   31   32                                                       
CONECT   22   33   34                                                       
CONECT   23   35   36                                                       
CONECT   24   37   38                                                       
CONECT   25   39   40                                                       
CONECT   26   41   42                                                       
CONECT   27   43   44                                                       
CONECT   28   45   46                                                       
CONECT   29   47   48                                                       
CONECT   30   49   50                                                       
CONECT   31   21   59                                                       
CONECT   32   21   60                                                       
CONECT   33   22   60  131                                                  
CONECT   34   22   61                                                       
CONECT   35   23   61  132                                                  
CONECT   36   23   62                                                       
CONECT   37   24   62  133                                                  
CONECT   38   24   63                                                       
CONECT   39   25   63  134                                                  
CONECT   40   25   64                                                       
CONECT   41   26   64  135                                                  
CONECT   42   26   65                                                       
CONECT   43   27   65  136                                                  
CONECT   44   27   66                                                       
CONECT   45   28   66  137                                                  
CONECT   46   28   67                                                       
CONECT   47   29   67  138                                                  
CONECT   48   29   68                                                       
CONECT   49   30   68  139                                                  
CONECT   50   30   69                                                       
CONECT   51   19   77                                                       
CONECT   52   53   76                                                       
CONECT   53   52   80                                                       
CONECT   54   56   69  140                                                  
CONECT   55   20   95                                                       
CONECT   56   54  122                                                       
CONECT   57   78  104                                                       
CONECT   58   79  105                                                       
CONECT   59    1    2   31                                                  
CONECT   60    3   32   33                                                  
CONECT   61    4   34   35                                                  
CONECT   62    5   36   37                                                  
CONECT   63    6   38   39                                                  
CONECT   64    7   40   41                                                  
CONECT   65    8   42   43                                                  
CONECT   66    9   44   45                                                  
CONECT   67   10   46   47                                                  
CONECT   68   11   48   49                                                  
CONECT   69   12   50   54                                                  
CONECT   70   13   88   98  141                                             
CONECT   71   14   89   97  142                                             
CONECT   72   15   92   99  143                                             
CONECT   73   16   90  123  144                                             
CONECT   74   17  100  106                                                  
CONECT   75   18  101  107                                                  
CONECT   76   52   87  103  145                                             
CONECT   77   51   91  102  146                                             
CONECT   78   57   83  124  147                                             
CONECT   79   58   85  125  148                                             
CONECT   80   53  102  108                                                  
CONECT   81   84   93  100  149                                             
CONECT   82   86   94  101  150                                             
CONECT   83   78   84  109  151                                             
CONECT   84   81   83  110  152                                             
CONECT   85   79   86  126  153                                             
CONECT   86   82   85  123  154                                             
CONECT   87   76   96  111                                                  
CONECT   88   70   99  112                                                  
CONECT   89   71  103  113                                                  
CONECT   90   73   97  114                                                  
CONECT   91   77   98  115                                                  
CONECT   92   72  116  117                                                  
CONECT   93   81  124  126  155                                             
CONECT   94   82  125  127  156                                             
CONECT   95   55                                                            
CONECT   96   87                                                            
CONECT   97   71   90                                                       
CONECT   98   70   91                                                       
CONECT   99   72   88                                                       
CONECT  100   74   81                                                       
CONECT  101   75   82                                                       
CONECT  102   77   80                                                       
CONECT  103   76   89                                                       
CONECT  104   57                                                            
CONECT  105   58                                                            
CONECT  106   74                                                            
CONECT  107   75                                                            
CONECT  108   80                                                            
CONECT  109   83                                                            
CONECT  110   84                                                            
CONECT  111   87                                                            
CONECT  112   88                                                            
CONECT  113   89                                                            
CONECT  114   90                                                            
CONECT  115   91                                                            
CONECT  116   92                                                            
CONECT  117   92                                                            
CONECT  118  129                                                            
CONECT  119  129                                                            
CONECT  120  130                                                            
CONECT  121  130                                                            
CONECT  122   56  129                                                       
CONECT  123   73   86                                                       
CONECT  124   78   93                                                       
CONECT  125   79   94                                                       
CONECT  126   85   93                                                       
CONECT  127   94  130                                                       
CONECT  128  129  130                                                       
CONECT  129  118  119  122  128                                             
CONECT  130  120  121  127  128                                             
CONECT  131   33                                                            
CONECT  132   35                                                            
CONECT  133   37                                                            
CONECT  134   39                                                            
CONECT  135   41                                                            
CONECT  136   43                                                            
CONECT  137   45                                                            
CONECT  138   47                                                            
CONECT  139   49                                                            
CONECT  140   54                                                            
CONECT  141   70                                                            
CONECT  142   71                                                            
CONECT  143   72                                                            
CONECT  144   73                                                            
CONECT  145   76                                                            
CONECT  146   77                                                            
CONECT  147   78                                                            
CONECT  148   79                                                            
CONECT  149   81                                                            
CONECT  150   82                                                            
CONECT  151   83                                                            
CONECT  152   84                                                            
CONECT  153   85                                                            
CONECT  154   86                                                            
CONECT  155   93                                                            
CONECT  156   94                                                            
MASTER        0    0    0    0    0    0    0    0  156    0  314    0
END

Synonyms

Value	Source
beta-D-GlcNAc-(1->4)-mur2ac(oyl-L-ala-D-isoglutaminyl-L-lys-D-ala-D-ala)-di-trans,octa-cis-undecaprenyl diphosphate	ChEBI
b-D-GlcNAc-(1->4)-mur2ac(oyl-L-ala-D-isoglutaminyl-L-lys-D-ala-D-ala)-di-trans,octa-cis-undecaprenyl diphosphate	Generator
b-D-GlcNAc-(1->4)-mur2ac(oyl-L-ala-D-isoglutaminyl-L-lys-D-ala-D-ala)-di-trans,octa-cis-undecaprenyl diphosphoric acid	Generator
beta-D-GlcNAc-(1->4)-mur2ac(oyl-L-ala-D-isoglutaminyl-L-lys-D-ala-D-ala)-di-trans,octa-cis-undecaprenyl diphosphoric acid	Generator
Β-D-glcnac-(1->4)-mur2ac(oyl-L-ala-D-isoglutaminyl-L-lys-D-ala-D-ala)-di-trans,octa-cis-undecaprenyl diphosphate	Generator
Β-D-glcnac-(1->4)-mur2ac(oyl-L-ala-D-isoglutaminyl-L-lys-D-ala-D-ala)-di-trans,octa-cis-undecaprenyl diphosphoric acid	Generator

Molecular Formula

C₉₄H₁₅₅N₉O₂₅P₂

Average Mass

1873.261

Monoisotopic Mass

1872.062032683

IUPAC Name

N-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4-[(1R)-1-{[(1S)-1-{[(1R)-3-{[(1S)-5-amino-1-{[(1R)-1-{[(1R)-1-carboxyethyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}pentyl]-C-hydroxycarbonimidoyl}-1-(C-hydroxycarbonimidoyl)propyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}ethoxy]-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-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanecarboximidate

Traditional Name

N-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4-[(1R)-1-{[(1S)-1-{[(1R)-3-{[(1S)-5-amino-1-{[(1R)-1-{[(1R)-1-carboxyethyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}pentyl]-C-hydroxycarbonimidoyl}-1-(C-hydroxycarbonimidoyl)propyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}ethoxy]-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-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanecarboximidate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C94H157N9O25P2/c1-59(2)31-21-32-60(3)33-22-34-61(4)35-23-36-62(5)37-24-38-63(6)39-25-40-64(7)41-26-42-65(8)43-27-44-66(9)45-28-46-67(10)47-29-48-68(11)49-30-50-69(12)54-56-122-129(118,119)128-130(120,121)127-94-82(101-75(18)107)86(85(79(58-105)125-94)126-93-81(100-74(17)106)84(110)83(109)78(57-104)124-93)123-73(16)90(114)97-71(14)89(113)103-76(87(96)111)52-53-80(108)102-77(51-19-20-55-95)91(115)98-70(13)88(112)99-72(15)92(116)117/h31,33,35,37,39,41,43,45,47,49,54,70-73,76-79,81-86,93-94,104-105,109-110H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-58,95H2,1-18H3,(H2,96,111)(H,97,114)(H,98,115)(H,99,112)(H,100,106)(H,101,107)(H,102,108)(H,103,113)(H,116,117)(H,118,119)(H,120,121)/p-2/b60-33+,61-35+,62-37-,63-39-,64-41-,65-43-,66-45-,67-47-,68-49-,69-54-/t70-,71+,72-,73-,76-,77+,78-,79-,81-,82-,83-,84-,85-,86-,93+,94-/m1/s1

InChI Key

CALJPWOWZPDIQK-PRHZHQPTSA-L

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Polyprenols

Direct Parent

Polyprenyl phospho carbohydrates

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

organophosphate oxoanion (CHEBI:62233 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	15.78	ChemAxon
pKa (Strongest Acidic)	1.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	31	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	561.32 Å²	ChemAxon
Rotatable Bond Count	63	ChemAxon
Refractivity	541.34 m³·mol⁻¹	ChemAxon
Polarizability	201.32 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

This table shows at most 5 pathways. For the full list of associated pathways:

See All Associated Bacterial Pathways

Name	SMPDB/PathBank	Species

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0024859	beta-D-GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-D-isoglutaminyl-L-Lys-D-Ala-D-Ala)-di-trans,octa-cis-undecaprenyl diphosphate	beta-D-GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-D-isoglutaminyl-L-Lys-(N(6)-Gly)-D-Ala-D-Ala)-di-trans,octa-cis-undecaprenyl diphosphate	Lipid II:glycine glycyltransferase	Incorporation of amino acid(s)	RHEA	34755880

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/Eubacteria	Firmicutes	3	Human

Exposure Sources

Other Exposures

Source Type	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

26332585

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

52921619

PDB ID

Not Available

ChEBI ID

62233

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

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-GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-D-isoglutaminyl-L-Lys-D-Ala-D-Ala)-di-trans,octa-cis-undecaprenyl diphosphate (MMDBc0055761)

MOL for #<Metabolite:0x00007f2adc06d250>

3D MOL for #<Metabolite:0x00007f2adc06d250>

3D SDF for #<Metabolite:0x00007f2adc06d250>

3D-SDF for #<Metabolite:0x00007f2adc06d250>

PDB for #<Metabolite:0x00007f2adc06d250>

3D PDB for #<Metabolite:0x00007f2adc06d250>

SMILES for #<Metabolite:0x00007f2adc06d250>

INCHI for #<Metabolite:0x00007f2adc06d250>

Structure for #<Metabolite:0x00007f2adc06d250>

3D Structure for #<Metabolite:0x00007f2adc06d250>