MiMeDB: Showing metabocard for di-trans-octa-cis-undecaprenyl diphospho-[N-acetyl-alpha-D-glucosaminyl-(1->4)]-N-acetyl-alpha-D-muramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine (MMDBc0055905)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:10:21 UTC

Update Date

2025-10-07 16:09:27 UTC

Metabolite ID

MMDBc0055905

Metabolite Identification

Common Name

di-trans-octa-cis-undecaprenyl diphospho-[N-acetyl-alpha-D-glucosaminyl-(1->4)]-N-acetyl-alpha-D-muramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine

Description

di-trans-octa-cis-undecaprenyl diphospho-[N-acetyl-alpha-D-glucosaminyl-(1->4)]-N-acetyl-alpha-D-muramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine is a bacterial metabolite involved in cell wall biosynthesis. There is limited literature available on this specific metabolite, indicating that further research may be needed to fully understand its roles and implications in microbial physiology.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172222102D          

160161  0  0  1  0            999 V2000
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127 78  1  0  0  0  0
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133123  1  0  0  0  0
133124  2  0  0  0  0
133130  1  0  0  0  0
133131  1  0  0  0  0
134 32  1  0  0  0  0
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136 36  1  0  0  0  0
137 38  1  0  0  0  0
138 40  1  0  0  0  0
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142 48  1  0  0  0  0
143 54  1  0  0  0  0
 69144  1  1  0  0  0
 70145  1  1  0  0  0
 71146  1  1  0  0  0
 72147  1  6  0  0  0
 75148  1  1  0  0  0
 76149  1  1  0  0  0
 77150  1  1  0  0  0
 78151  1  6  0  0  0
 79152  1  6  0  0  0
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 83155  1  1  0  0  0
 84156  1  6  0  0  0
 85157  1  1  0  0  0
 86158  1  6  0  0  0
 94159  1  6  0  0  0
 95160  1  1  0  0  0
M  CHG  4 106  -1 107  -1 108  -1 111  -1
M  END


  Mrv1652306172222102D          

160161  0  0  1  0            999 V2000
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106 73  1  0  0  0  0
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 84110  1  6  0  0  0
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 88112  1  4  0  0  0
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127 78  1  0  0  0  0
127 94  1  0  0  0  0
128 79  1  0  0  0  0
128 95  1  0  0  0  0
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132121  1  0  0  0  0
132122  2  0  0  0  0
132125  1  0  0  0  0
132131  1  0  0  0  0
133123  1  0  0  0  0
133124  2  0  0  0  0
133130  1  0  0  0  0
133131  1  0  0  0  0
134 32  1  0  0  0  0
135 34  1  0  0  0  0
136 36  1  0  0  0  0
137 38  1  0  0  0  0
138 40  1  0  0  0  0
139 42  1  0  0  0  0
140 44  1  0  0  0  0
141 46  1  0  0  0  0
142 48  1  0  0  0  0
143 54  1  0  0  0  0
 69144  1  1  0  0  0
 70145  1  1  0  0  0
 71146  1  1  0  0  0
 72147  1  6  0  0  0
 75148  1  1  0  0  0
 76149  1  1  0  0  0
 77150  1  1  0  0  0
 78151  1  6  0  0  0
 79152  1  6  0  0  0
 81153  1  1  0  0  0
 82154  1  1  0  0  0
 83155  1  1  0  0  0
 84156  1  6  0  0  0
 85157  1  1  0  0  0
 86158  1  6  0  0  0
 94159  1  6  0  0  0
 95160  1  1  0  0  0
M  CHG  4 106  -1 107  -1 108  -1 111  -1
M  END
> <DATABASE_ID>
MMDBc0055905

> <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])(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/C95H156N8O28P2/c1-58(2)30-19-31-59(3)32-20-33-60(4)34-21-35-61(5)36-22-37-62(6)38-23-39-63(7)40-24-41-64(8)42-25-43-65(9)44-26-45-66(10)46-27-47-67(11)48-28-49-68(12)54-55-125-132(121,122)131-133(123,124)130-95-82(101-74(18)107)86(85(79(57-105)128-95)129-94-81(100-73(17)106)84(110)83(109)78(56-104)127-94)126-72(16)89(113)97-70(14)88(112)103-77(93(119)120)52-53-80(108)102-76(51-29-50-75(96)92(117)118)90(114)98-69(13)87(111)99-71(15)91(115)116/h30,32,34,36,38,40,42,44,46,48,54,69-72,75-79,81-86,94-95,104-105,109-110H,19-29,31,33,35,37,39,41,43,45,47,49-53,55-57,96H2,1-18H3,(H,97,113)(H,98,114)(H,99,111)(H,100,106)(H,101,107)(H,102,108)(H,103,112)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)/p-4/b59-32+,60-34+,61-36-,62-38-,63-40-,64-42-,65-44-,66-46-,67-48-,68-54-/t69-,70+,71-,72-,75-,76+,77-,78-,79-,81-,82-,83-,84-,85-,86-,94+,95-/m1/s1

> <INCHI_KEY>
OXJNZXDFVLDLEI-MBCYCBSHSA-J

> <FORMULA>
C95H152N8O28P2

> <MOLECULAR_WEIGHT>
1916.239

> <EXACT_MASS>
1915.021324602

> <JCHEM_ACCEPTOR_COUNT>
33

> <JCHEM_ATOM_COUNT>
285

> <JCHEM_AVERAGE_POLARIZABILITY>
203.20723071862895

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <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)-2-{[(2R,3S,4R,5R,6R)-3-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(1-oxidoethylidene)amino]oxan-2-yl]oxy}-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}-1-hydroxypropylidene]amino}-1-hydroxypropylidene]amino}butanecarboximidate

> <JCHEM_LOGP>
15.460935960333327

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.6814712508432805

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6956044848996727

> <JCHEM_POLAR_SURFACE_AREA>
597.5000000000002

> <JCHEM_REFRACTIVITY>
555.5139

> <JCHEM_ROTATABLE_BOND_COUNT>
64

> <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)-2-{[(2R,3S,4R,5R,6R)-3-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(1-oxidoethylidene)amino]oxan-2-yl]oxy}-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}-1-hydroxypropylidene]amino}-1-hydroxypropylidene]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      84.022 -19.250   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      82.688 -21.560   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      77.353 -21.560   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      72.019 -21.560   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      69.351 -16.940   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      62.683 -19.250   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      61.349 -12.320   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      54.681 -14.630   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      53.347  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      46.679 -10.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      45.345  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      38.677  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.674   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.674  12.320   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      25.340  -3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      32.008  10.780   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      32.008  15.400   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      29.341   3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      80.021 -20.020   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      74.686 -20.020   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      69.351 -20.020   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      65.350 -17.710   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      61.349 -15.400   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      57.348 -13.090   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      53.347 -10.780   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      49.346  -8.470   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      45.345  -6.160   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      41.344  -3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      20.005   3.850   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      81.354 -19.250   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      78.687 -19.250   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      76.020 -19.250   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      73.352 -19.250   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      70.685 -19.250   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      68.018 -19.250   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      66.684 -16.940   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      64.017 -16.940   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      61.349 -16.940   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      60.016 -14.630   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      58.682 -12.320   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      56.015 -12.320   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      53.347 -12.320   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      52.013 -10.010   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      50.680  -7.700   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      48.012  -7.700   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      45.345  -7.700   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      44.011  -5.390   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      42.678  -3.080   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      40.010  -3.080   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      18.672   3.080   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      21.339   3.080   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      22.673   8.470   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      24.006   7.700   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      37.343  -3.080   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      37.343  -1.540   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      38.677  10.010   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      36.009   8.470   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      82.688 -20.020   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      77.353 -20.020   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      72.019 -20.020   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      68.018 -17.710   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      62.683 -17.710   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      60.016 -13.090   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      54.681 -13.090   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      52.013  -8.470   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      46.679  -8.470   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      44.011  -3.850   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      38.677  -3.850   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      25.340   0.770   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      26.674  10.780   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      24.006  -3.080   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      30.675  10.010   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      33.342  14.630   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      30.675   3.850   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      17.338   3.850   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      22.673   3.850   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      22.673  10.010   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      37.343  10.780   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      34.676   7.700   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      24.006   6.160   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      34.676  12.320   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      32.008   6.160   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      37.343  12.320   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      36.009  13.090   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      33.342   8.470   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      32.008   7.700   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      25.340  -0.770   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      25.340  10.010   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      29.341  10.780   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      24.006   3.080   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      22.673  -3.850   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      16.004   3.080   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      21.339  10.780   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      34.676  10.780   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      33.342   5.390   0.000  0.00  0.00           C+0
HETATM   96  N   UNK     0      17.338   5.390   0.000  0.00  0.00           N+0
HETATM   97  N   UNK     0      28.007  10.010   0.000  0.00  0.00           N+0
HETATM   98  N   UNK     0      24.006   1.540   0.000  0.00  0.00           N+0
HETATM   99  N   UNK     0      24.006  -1.540   0.000  0.00  0.00           N+0
HETATM  100  N   UNK     0      33.342  13.090   0.000  0.00  0.00           N+0
HETATM  101  N   UNK     0      30.675   5.390   0.000  0.00  0.00           N+0
HETATM  102  N   UNK     0      22.673   5.390   0.000  0.00  0.00           N+0
HETATM  103  N   UNK     0      24.006  10.780   0.000  0.00  0.00           N+0
HETATM  104  O   UNK     0      40.010  10.780   0.000  0.00  0.00           O+0
HETATM  105  O   UNK     0      37.343   7.700   0.000  0.00  0.00           O+0
HETATM  106  O   UNK     0      34.676  15.400   0.000  0.00  0.00           O-1
HETATM  107  O   UNK     0      32.008   3.080   0.000  0.00  0.00           O-1
HETATM  108  O   UNK     0      25.340   5.390   0.000  0.00  0.00           O-1
HETATM  109  O   UNK     0      38.677  13.090   0.000  0.00  0.00           O+0
HETATM  110  O   UNK     0      36.009  14.630   0.000  0.00  0.00           O+0
HETATM  111  O   UNK     0      26.674  -1.540   0.000  0.00  0.00           O-1
HETATM  112  O   UNK     0      25.340   8.470   0.000  0.00  0.00           O+0
HETATM  113  O   UNK     0      29.341  12.320   0.000  0.00  0.00           O+0
HETATM  114  O   UNK     0      25.340   3.850   0.000  0.00  0.00           O+0
HETATM  115  O   UNK     0      22.673  -5.390   0.000  0.00  0.00           O+0
HETATM  116  O   UNK     0      21.339  -3.080   0.000  0.00  0.00           O+0
HETATM  117  O   UNK     0      16.004   1.540   0.000  0.00  0.00           O+0
HETATM  118  O   UNK     0      14.670   3.850   0.000  0.00  0.00           O+0
HETATM  119  O   UNK     0      20.005  10.010   0.000  0.00  0.00           O+0
HETATM  120  O   UNK     0      21.339  12.320   0.000  0.00  0.00           O+0
HETATM  121  O   UNK     0      37.549   0.770   0.000  0.00  0.00           O+0
HETATM  122  O   UNK     0      34.469   0.770   0.000  0.00  0.00           O+0
HETATM  123  O   UNK     0      35.446   4.414   0.000  0.00  0.00           O+0
HETATM  124  O   UNK     0      33.906   1.746   0.000  0.00  0.00           O+0
HETATM  125  O   UNK     0      36.009  -0.770   0.000  0.00  0.00           O+0
HETATM  126  O   UNK     0      30.675   8.470   0.000  0.00  0.00           O+0
HETATM  127  O   UNK     0      36.009  10.010   0.000  0.00  0.00           O+0
HETATM  128  O   UNK     0      34.676   6.160   0.000  0.00  0.00           O+0
HETATM  129  O   UNK     0      33.342  10.010   0.000  0.00  0.00           O+0
HETATM  130  O   UNK     0      33.342   3.850   0.000  0.00  0.00           O+0
HETATM  131  O   UNK     0      36.009   2.310   0.000  0.00  0.00           O+0
HETATM  132  P   UNK     0      36.009   0.770   0.000  0.00  0.00           P+0
HETATM  133  P   UNK     0      34.676   3.080   0.000  0.00  0.00           P+0
HETATM  134  H   UNK     0      76.020 -17.710   0.000  0.00  0.00           H+0
HETATM  135  H   UNK     0      70.685 -17.710   0.000  0.00  0.00           H+0
HETATM  136  H   UNK     0      66.684 -15.400   0.000  0.00  0.00           H+0
HETATM  137  H   UNK     0      60.016 -17.710   0.000  0.00  0.00           H+0
HETATM  138  H   UNK     0      58.682 -10.780   0.000  0.00  0.00           H+0
HETATM  139  H   UNK     0      52.013 -13.090   0.000  0.00  0.00           H+0
HETATM  140  H   UNK     0      50.680  -6.160   0.000  0.00  0.00           H+0
HETATM  141  H   UNK     0      44.011  -8.470   0.000  0.00  0.00           H+0
HETATM  142  H   UNK     0      42.678  -1.540   0.000  0.00  0.00           H+0
HETATM  143  H   UNK     0      36.009  -3.850   0.000  0.00  0.00           H+0
HETATM  144  H   UNK     0      26.674   0.000   0.000  0.00  0.00           H+0
HETATM  145  H   UNK     0      25.340  11.550   0.000  0.00  0.00           H+0
HETATM  146  H   UNK     0      24.006  -4.620   0.000  0.00  0.00           H+0
HETATM  147  H   UNK     0      30.675  11.550   0.000  0.00  0.00           H+0
HETATM  148  H   UNK     0      17.338   2.310   0.000  0.00  0.00           H+0
HETATM  149  H   UNK     0      22.673   2.310   0.000  0.00  0.00           H+0
HETATM  150  H   UNK     0      21.339   9.240   0.000  0.00  0.00           H+0
HETATM  151  H   UNK     0      38.677  11.550   0.000  0.00  0.00           H+0
HETATM  152  H   UNK     0      34.676   9.240   0.000  0.00  0.00           H+0
HETATM  153  H   UNK     0      34.676  13.860   0.000  0.00  0.00           H+0
HETATM  154  H   UNK     0      30.675   6.930   0.000  0.00  0.00           H+0
HETATM  155  H   UNK     0      37.343  13.860   0.000  0.00  0.00           H+0
HETATM  156  H   UNK     0      36.009  11.550   0.000  0.00  0.00           H+0
HETATM  157  H   UNK     0      32.008   9.240   0.000  0.00  0.00           H+0
HETATM  158  H   UNK     0      33.342   6.930   0.000  0.00  0.00           H+0
HETATM  159  H   UNK     0      33.342  11.550   0.000  0.00  0.00           H+0
HETATM  160  H   UNK     0      32.008   4.620   0.000  0.00  0.00           H+0
CONECT    1   58                                                            
CONECT    2   58                                                            
CONECT    3   59                                                            
CONECT    4   60                                                            
CONECT    5   61                                                            
CONECT    6   62                                                            
CONECT    7   63                                                            
CONECT    8   64                                                            
CONECT    9   65                                                            
CONECT   10   66                                                            
CONECT   11   67                                                            
CONECT   12   68                                                            
CONECT   13   69                                                            
CONECT   14   70                                                            
CONECT   15   71                                                            
CONECT   16   72                                                            
CONECT   17   73                                                            
CONECT   18   74                                                            
CONECT   19   30   31                                                       
CONECT   20   32   33                                                       
CONECT   21   34   35                                                       
CONECT   22   36   37                                                       
CONECT   23   38   39                                                       
CONECT   24   40   41                                                       
CONECT   25   42   43                                                       
CONECT   26   44   45                                                       
CONECT   27   46   47                                                       
CONECT   28   48   49                                                       
CONECT   29   50   51                                                       
CONECT   30   19   58                                                       
CONECT   31   19   59                                                       
CONECT   32   20   59  134                                                  
CONECT   33   20   60                                                       
CONECT   34   21   60  135                                                  
CONECT   35   21   61                                                       
CONECT   36   22   61  136                                                  
CONECT   37   22   62                                                       
CONECT   38   23   62  137                                                  
CONECT   39   23   63                                                       
CONECT   40   24   63  138                                                  
CONECT   41   24   64                                                       
CONECT   42   25   64  139                                                  
CONECT   43   25   65                                                       
CONECT   44   26   65  140                                                  
CONECT   45   26   66                                                       
CONECT   46   27   66  141                                                  
CONECT   47   27   67                                                       
CONECT   48   28   67  142                                                  
CONECT   49   28   68                                                       
CONECT   50   29   75                                                       
CONECT   51   29   76                                                       
CONECT   52   53   77                                                       
CONECT   53   52   80                                                       
CONECT   54   55   68  143                                                  
CONECT   55   54  125                                                       
CONECT   56   78  104                                                       
CONECT   57   79  105                                                       
CONECT   58    1    2   30                                                  
CONECT   59    3   31   32                                                  
CONECT   60    4   33   34                                                  
CONECT   61    5   35   36                                                  
CONECT   62    6   37   38                                                  
CONECT   63    7   39   40                                                  
CONECT   64    8   41   42                                                  
CONECT   65    9   43   44                                                  
CONECT   66   10   45   46                                                  
CONECT   67   11   47   48                                                  
CONECT   68   12   49   54                                                  
CONECT   69   13   87   98  144                                             
CONECT   70   14   88   97  145                                             
CONECT   71   15   91   99  146                                             
CONECT   72   16   89  126  147                                             
CONECT   73   17  100  106                                                  
CONECT   74   18  101  107                                                  
CONECT   75   50   92   96  148                                             
CONECT   76   51   90  102  149                                             
CONECT   77   52   93  103  150                                             
CONECT   78   56   83  127  151                                             
CONECT   79   57   85  128  152                                             
CONECT   80   53  102  108                                                  
CONECT   81   84   94  100  153                                             
CONECT   82   86   95  101  154                                             
CONECT   83   78   84  109  155                                             
CONECT   84   81   83  110  156                                             
CONECT   85   79   86  129  157                                             
CONECT   86   82   85  126  158                                             
CONECT   87   69   99  111                                                  
CONECT   88   70  103  112                                                  
CONECT   89   72   97  113                                                  
CONECT   90   76   98  114                                                  
CONECT   91   71  115  116                                                  
CONECT   92   75  117  118                                                  
CONECT   93   77  119  120                                                  
CONECT   94   81  127  129  159                                             
CONECT   95   82  128  130  160                                             
CONECT   96   75                                                            
CONECT   97   70   89                                                       
CONECT   98   69   90                                                       
CONECT   99   71   87                                                       
CONECT  100   73   81                                                       
CONECT  101   74   82                                                       
CONECT  102   76   80                                                       
CONECT  103   77   88                                                       
CONECT  104   56                                                            
CONECT  105   57                                                            
CONECT  106   73                                                            
CONECT  107   74                                                            
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   91                                                            
CONECT  117   92                                                            
CONECT  118   92                                                            
CONECT  119   93                                                            
CONECT  120   93                                                            
CONECT  121  132                                                            
CONECT  122  132                                                            
CONECT  123  133                                                            
CONECT  124  133                                                            
CONECT  125   55  132                                                       
CONECT  126   72   86                                                       
CONECT  127   78   94                                                       
CONECT  128   79   95                                                       
CONECT  129   85   94                                                       
CONECT  130   95  133                                                       
CONECT  131  132  133                                                       
CONECT  132  121  122  125  131                                             
CONECT  133  123  124  130  131                                             
CONECT  134   32                                                            
CONECT  135   34                                                            
CONECT  136   36                                                            
CONECT  137   38                                                            
CONECT  138   40                                                            
CONECT  139   42                                                            
CONECT  140   44                                                            
CONECT  141   46                                                            
CONECT  142   48                                                            
CONECT  143   54                                                            
CONECT  144   69                                                            
CONECT  145   70                                                            
CONECT  146   71                                                            
CONECT  147   72                                                            
CONECT  148   75                                                            
CONECT  149   76                                                            
CONECT  150   77                                                            
CONECT  151   78                                                            
CONECT  152   79                                                            
CONECT  153   81                                                            
CONECT  154   82                                                            
CONECT  155   83                                                            
CONECT  156   84                                                            
CONECT  157   85                                                            
CONECT  158   86                                                            
CONECT  159   94                                                            
CONECT  160   95                                                            
MASTER        0    0    0    0    0    0    0    0  160    0  322    0
END

Synonyms

Value	Source
Di-trans-octa-cis-undecaprenyl diphospho-[N-acetyl-alpha-D-glucosaminyl-(1->4)]-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-glucosaminyl-(1->4)]-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-glucosaminyl-(1->4)]-N-acetyl-α-D-muramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine	Generator
Undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-g-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine(4-)	Generator
Undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-γ-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine(4-)	Generator

Molecular Formula

C₉₅H₁₅₂N₈O₂₈P₂

Average Mass

1916.239

Monoisotopic Mass

1915.021324602

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)-2-{[(2R,3S,4R,5R,6R)-3-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(1-oxidoethylidene)amino]oxan-2-yl]oxy}-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}-1-hydroxypropylidene]amino}-1-hydroxypropylidene]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)-2-{[(2R,3S,4R,5R,6R)-3-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(1-oxidoethylidene)amino]oxan-2-yl]oxy}-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}-1-hydroxypropylidene]amino}-1-hydroxypropylidene]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@]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])(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/C95H156N8O28P2/c1-58(2)30-19-31-59(3)32-20-33-60(4)34-21-35-61(5)36-22-37-62(6)38-23-39-63(7)40-24-41-64(8)42-25-43-65(9)44-26-45-66(10)46-27-47-67(11)48-28-49-68(12)54-55-125-132(121,122)131-133(123,124)130-95-82(101-74(18)107)86(85(79(57-105)128-95)129-94-81(100-73(17)106)84(110)83(109)78(56-104)127-94)126-72(16)89(113)97-70(14)88(112)103-77(93(119)120)52-53-80(108)102-76(51-29-50-75(96)92(117)118)90(114)98-69(13)87(111)99-71(15)91(115)116/h30,32,34,36,38,40,42,44,46,48,54,69-72,75-79,81-86,94-95,104-105,109-110H,19-29,31,33,35,37,39,41,43,45,47,49-53,55-57,96H2,1-18H3,(H,97,113)(H,98,114)(H,99,111)(H,100,106)(H,101,107)(H,102,108)(H,103,112)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)/p-4/b59-32+,60-34+,61-36-,62-38-,63-40-,64-42-,65-44-,66-46-,67-48-,68-54-/t69-,70+,71-,72-,75-,76+,77-,78-,79-,81-,82-,83-,84-,85-,86-,94+,95-/m1/s1

InChI Key

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

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

organophosphonate oxoanion (CHEBI:61388 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	15.46	ChemAxon
pKa (Strongest Acidic)	1.7	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	33	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	597.5 Å²	ChemAxon
Rotatable Bond Count	64	ChemAxon
Refractivity	555.51 m³·mol⁻¹	ChemAxon
Polarizability	203.21 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

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (retained)	2025-10-24	533.5
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-24	277.2
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-24	1704.9
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-24	1103.9
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-24	1086.0
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-24	86.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	7448.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	385.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (retained)	2025-10-24	267.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	902.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	106.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	196.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	438.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	13.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	377.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	271.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (retained)	2025-10-24	817.3
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-24	1427.8
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-24	2570.1

Retention Indices

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

Not Available

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

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
Bacteria/Eubacteria	Firmicutes	66	Human feces; Human ; Catfish
Bacteria/Eubacteria	Proteobacteria	380	Human ; Human feces; Pig ; River trout ; Cattle ; Rat ; Turkey ; Sheep ; Lion ; Chicken ; American dog tick
Bacteria/Eubacteria	Actinobacteria	48	Human ; Human feces; Cattle
Bacteria/Eubacteria	Bacteroidetes	13	Human ; Human feces
Bacteria/Eubacteria	Aquificae	2
Bacteria/Eubacteria	Spirochaetes	13	Human ; Relapsing fever tick
Bacteria/Eubacteria	Chlamydiae	10	Human ; Sheep ; Cat
Bacteria/Eubacteria	Chlorobi	10
Bacteria/Eubacteria	Cyanobacteria	32	Human
Bacteria/Eubacteria	Deinococcus-thermus	4
Bacteria/Eubacteria	Dictyoglomi	2
Bacteria	Proteobacteria	4	Human ; Human feces; Pig ; River trout ; Cattle ; Rat ; Turkey ; Sheep ; Lion ; Chicken ; American dog tick
Bacteria/Eubacteria	Elusimicrobia	1
Bacteria/Eubacteria	Fusobacteria	1	Human ; Human feces
Bacteria/Eubacteria	Acidobacteria	2
Bacteria/Eubacteria	Verrucomicrobia	1
Bacteria/Eubacteria	Thermotogae	7
Bacteria/Eubacteria	Chloroflexi	1
Bacteria	nah	1
Bacteria/Eubacteria	Nitrospirae	1

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

31150276

KEGG Compound ID

Not Available

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

86289097

PDB ID

Not Available

ChEBI ID

61388

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

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-glucosaminyl-(1->4)]-N-acetyl-alpha-D-muramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine (MMDBc0055905)

MOL for #<Metabolite:0x00007f9ac0f68030>

3D MOL for #<Metabolite:0x00007f9ac0f68030>

3D SDF for #<Metabolite:0x00007f9ac0f68030>

3D-SDF for #<Metabolite:0x00007f9ac0f68030>

PDB for #<Metabolite:0x00007f9ac0f68030>

3D PDB for #<Metabolite:0x00007f9ac0f68030>

SMILES for #<Metabolite:0x00007f9ac0f68030>

INCHI for #<Metabolite:0x00007f9ac0f68030>

Structure for #<Metabolite:0x00007f9ac0f68030>

3D Structure for #<Metabolite:0x00007f9ac0f68030>