MiMeDB: Showing metabocard for UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine (MMDBc0054691)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-05 23:24:38 UTC

Update Date

2022-08-12 20:09:03 UTC

Metabolite ID

MMDBc0054691

Metabolite Identification

Common Name

UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine

Description

Structure

MOL SDF PDB SMILES InChI


  Mrv1533006031515562D          

 96 98  0  0  0  0            999 V2000
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M  CHG  4  52  -1  53  -1  54  -1  58  -1
M  END


  Mrv1533006031515562D          

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   -3.3655   -1.4915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5076   -0.6665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9365   -6.4415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9213   -8.9165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6357   -7.6790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9378   -7.6790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6523   -6.4415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7944   -3.1415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0799   -1.9040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0415    5.9410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2232    6.2353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0482    4.8064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0963    4.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7463    4.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3502    5.9334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5076    0.9834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8183    6.8353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5076    3.4584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9213    3.4584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9213    5.1084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6357    5.5209    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.9213    4.2834    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2221   -8.5040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9365   -2.3165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9213   -7.2665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9365    0.1584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2234   -7.2665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3655   -7.2665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0799   -3.5540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9365    2.6334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3728    7.6202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2068    1.3959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3644    8.7882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2221    1.3959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7817    8.2060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5076    2.6334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    6.6782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9213    2.6334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  2  0  0  0  0
 15  1  1  1  0  0  0
 16  2  1  1  0  0  0
 17  3  1  6  0  0  0
 18  4  1  1  0  0  0
 19  5  1  4  0  0  0
 20  7  1  0  0  0  0
 21  8  1  0  0  0  0
 22  9  1  0  0  0  0
 23 13  1  1  0  0  0
 24 14  1  6  0  0  0
 25 10  1  0  0  0  0
 26 11  1  0  0  0  0
 28 24  1  0  0  0  0
 29 23  1  0  0  0  0
 30 28  1  0  0  0  0
 31 27  1  0  0  0  0
 31 29  1  0  0  0  0
 32 15  1  0  0  0  0
 33 16  1  0  0  0  0
 34 18  1  0  0  0  0
 35 21  1  0  0  0  0
 36 30  1  0  0  0  0
 37 17  1  0  0  0  0
 38 20  1  0  0  0  0
 39 22  1  0  0  0  0
 40 27  1  0  0  0  0
 20 42  1  1  0  0  0
 43 16  1  0  0  0  0
 43 34  2  0  0  0  0
 44 15  1  0  0  0  0
 44 35  2  0  0  0  0
 45 17  1  0  0  0  0
 45 32  2  0  0  0  0
 46 19  2  0  0  0  0
 27 46  1  6  0  0  0
 21 47  1  1  0  0  0
 47 25  2  0  0  0  0
 22 48  1  1  0  0  0
 48 33  2  0  0  0  0
 49 26  2  0  0  0  0
 49 41  1  0  0  0  0
 50 12  1  0  0  0  0
 36 50  1  6  0  0  0
 50 41  1  0  0  0  0
 51 13  1  0  0  0  0
 52 19  1  0  0  0  0
 25 53  1  4  0  0  0
 54 26  1  0  0  0  0
 28 55  1  1  0  0  0
 29 56  1  6  0  0  0
 30 57  1  1  0  0  0
 32 58  1  4  0  0  0
 33 59  1  4  0  0  0
 34 60  1  4  0  0  0
 35 61  1  4  0  0  0
 62 37  2  0  0  0  0
 63 37  1  0  0  0  0
 64 38  2  0  0  0  0
 65 38  1  0  0  0  0
 66 39  2  0  0  0  0
 67 39  1  0  0  0  0
 68 41  2  0  0  0  0
 73 14  1  0  0  0  0
 74 18  1  0  0  0  0
 31 74  1  6  0  0  0
 75 24  1  0  0  0  0
 75 36  1  0  0  0  0
 76 23  1  0  0  0  0
 76 40  1  0  0  0  0
 40 77  1  6  0  0  0
 79 69  1  0  0  0  0
 79 70  2  0  0  0  0
 79 73  1  0  0  0  0
 79 78  1  0  0  0  0
 80 71  1  0  0  0  0
 80 72  2  0  0  0  0
 80 77  1  0  0  0  0
 80 78  1  0  0  0  0
 15 81  1  6  0  0  0
 16 82  1  6  0  0  0
 17 83  1  1  0  0  0
 18 84  1  6  0  0  0
 20 85  1  1  0  0  0
 21 86  1  1  0  0  0
 22 87  1  1  0  0  0
 23 88  1  6  0  0  0
 24 89  1  1  0  0  0
 27 90  1  1  0  0  0
 28 91  1  6  0  0  0
 29 92  1  1  0  0  0
 30 93  1  6  0  0  0
 31 94  1  6  0  0  0
 36 95  1  1  0  0  0
 40 96  1  1  0  0  0
M  CHG  4  52  -1  53  -1  54  -1  58  -1
M  END
> <DATABASE_ID>
MMDBc0054691

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](N)(CCC[C@]([H])(N=C([O-])CC[C@@]([H])(N=C(O)[C@]([H])(C)N=C(O)[C@@]([H])(C)O[C@@]1([H])[C@]([H])(O)[C@@]([H])(CO)O[C@]([H])(OP(O)(=O)OP(O)(=O)OC[C@@]2([H])O[C@@]([H])(N3C=CC([O-])=NC3=O)[C@]([H])(O)[C@]2([H])O)[C@]1([H])N=C(C)[O-])C(O)=O)C(O)=N[C@]([H])(C)C([O-])=N[C@]([H])(C)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H65N9O28P2/c1-15(32(58)45-17(3)37(62)63)44-35(61)21(8-6-7-20(42)38(64)65)47-25(53)10-9-22(39(66)67)48-33(59)16(2)43-34(60)18(4)74-31-27(46-19(5)52)40(76-23(13-51)29(31)56)77-80(71,72)78-79(69,70)73-14-24-28(55)30(57)36(75-24)50-12-11-26(54)49-41(50)68/h11-12,15-18,20-24,27-31,36,40,51,55-57H,6-10,13-14,42H2,1-5H3,(H,43,60)(H,44,61)(H,45,58)(H,46,52)(H,47,53)(H,48,59)(H,62,63)(H,64,65)(H,66,67)(H,69,70)(H,71,72)(H,49,54,68)/p-4/t15-,16+,17-,18-,20-,21+,22-,23-,24-,27-,28-,29-,30-,31-,36-,40-/m1/s1

> <INCHI_KEY>
IMWOXEZVYQDRDF-MCZXNMLPSA-J

> <FORMULA>
C41H61N9O28P2

> <MOLECULAR_WEIGHT>
1189.924

> <EXACT_MASS>
1189.312320676

> <JCHEM_ACCEPTOR_COUNT>
33

> <JCHEM_ATOM_COUNT>
141

> <JCHEM_AVERAGE_POLARIZABILITY>
106.39305749040393

> <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]carboximidato}ethyl]-C-hydroxycarbonimidoyl}pentyl]-4-carboxy-4-{[(2S)-2-{[(2R)-2-{[(2R,3R,4R,5S,6R)-2-({[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxido-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-5-hydroxy-6-(hydroxymethyl)-3-[(1-oxidoethylidene)amino]oxan-4-yl]oxy}-1-hydroxypropylidene]amino}-1-hydroxypropylidene]amino}butanecarboximidate

> <ALOGPS_LOGP>
-0.58

> <JCHEM_LOGP>
-2.7873504356666676

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
2.7013957577820467

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7016945664399428

> <JCHEM_POLAR_SURFACE_AREA>
608.5800000000003

> <JCHEM_REFRACTIVITY>
298.9594

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-N-[(1S,5R)-5-amino-5-carboxy-1-{[(1R)-1-{[(1R)-1-carboxyethyl]carboximidato}ethyl]-C-hydroxycarbonimidoyl}pentyl]-4-carboxy-4-{[(2S)-2-{[(2R)-2-{[(2R,3R,4R,5S,6R)-2-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxido-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-5-hydroxy-6-(hydroxymethyl)-3-[(1-oxidoethylidene)amino]oxan-4-yl]oxy}-1-hydroxypropylidene]amino}-1-hydroxypropylidene]amino}butanecarboximidate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-JUN-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-15         0                                  
HETATM    1  C   UNK     0      -3.615 -16.644   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.281  -3.554   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.386 -12.794   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.615   1.836   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.053   5.686   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.950 -12.024   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.283 -12.794   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.616 -12.794   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.282  -7.404   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.949  -8.174   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.126  14.828   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.595  14.989   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.615   6.456   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.387  12.616   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.615 -15.104   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.615  -2.784   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.386 -14.334   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.281   1.066   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.053   4.146   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -11.617 -12.024   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.282 -12.024   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.282  -5.864   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.281   5.686   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.721  13.386   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.949  -9.714   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.753  13.421   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.386   4.146   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.882  14.917   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.281   4.146   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.388  15.237   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.948   3.376   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.281 -14.334   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.949  -3.554   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.281  -0.474   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.949 -12.794   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.158  13.904   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.720 -15.104   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -12.951 -12.794   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -7.616  -5.094   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.386   5.686   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.316  12.336   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0     -11.617 -10.484   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      -3.615  -1.244   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0      -4.949 -14.334   0.000  0.00  0.00           N+0
HETATM   45  N   UNK     0      -0.948 -15.104   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0       1.720   3.376   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      -6.282 -10.484   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0      -4.949  -5.094   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0      11.848  12.175   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0       9.690  13.743   0.000  0.00  0.00           N+0
HETATM   51  O   UNK     0      -3.615   7.996   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       4.387   3.376   0.000  0.00  0.00           O-1
HETATM   53  O   UNK     0      -3.615 -10.484   0.000  0.00  0.00           O-1
HETATM   54  O   UNK     0      14.284  13.260   0.000  0.00  0.00           O-1
HETATM   55  O   UNK     0       4.737  15.948   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -3.615   3.376   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       8.014  16.644   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -2.281 -12.794   0.000  0.00  0.00           O-1
HETATM   59  O   UNK     0      -6.282  -2.784   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -0.948  -1.244   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -3.615 -12.024   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       1.720 -16.644   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       3.053 -14.334   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0     -12.951 -14.334   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0     -14.284 -12.024   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -8.950  -5.864   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -7.616  -3.554   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       9.411  11.090   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       2.283  11.639   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       3.823   8.972   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       0.180   7.996   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       3.260   7.996   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       4.387  11.076   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      -0.948   1.836   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       7.127  12.759   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      -0.948   6.456   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0       1.720   6.456   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0       1.720   9.536   0.000  0.00  0.00           O+0
HETATM   79  P   UNK     0       3.053  10.306   0.000  0.00  0.00           P+0
HETATM   80  P   UNK     0       1.720   7.996   0.000  0.00  0.00           P+0
HETATM   81  H   UNK     0      -2.281 -15.874   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.615  -4.324   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.720 -13.564   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.615   0.296   0.000  0.00  0.00           H+0
HETATM   85  H   UNK     0     -11.617 -13.564   0.000  0.00  0.00           H+0
HETATM   86  H   UNK     0      -6.282 -13.564   0.000  0.00  0.00           H+0
HETATM   87  H   UNK     0      -7.616  -6.634   0.000  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.615   4.916   0.000  0.00  0.00           H+0
HETATM   89  H   UNK     0       4.429  14.224   0.000  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.386   2.606   0.000  0.00  0.00           H+0
HETATM   91  H   UNK     0       6.280  16.405   0.000  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.281   2.606   0.000  0.00  0.00           H+0
HETATM   93  H   UNK     0       8.926  15.318   0.000  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.948   4.916   0.000  0.00  0.00           H+0
HETATM   95  H   UNK     0       8.710  12.466   0.000  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.720   4.916   0.000  0.00  0.00           H+0
CONECT    1   15                                                            
CONECT    2   16                                                            
CONECT    3   17                                                            
CONECT    4   18                                                            
CONECT    5   19                                                            
CONECT    6    7    8                                                       
CONECT    7    6   20                                                       
CONECT    8    6   21                                                       
CONECT    9   10   22                                                       
CONECT   10    9   25                                                       
CONECT   11   12   26                                                       
CONECT   12   11   50                                                       
CONECT   13   23   51                                                       
CONECT   14   24   73                                                       
CONECT   15    1   32   44   81                                             
CONECT   16    2   33   43   82                                             
CONECT   17    3   37   45   83                                             
CONECT   18    4   34   74   84                                             
CONECT   19    5   46   52                                                  
CONECT   20    7   38   42   85                                             
CONECT   21    8   35   47   86                                             
CONECT   22    9   39   48   87                                             
CONECT   23   13   29   76   88                                             
CONECT   24   14   28   75   89                                             
CONECT   25   10   47   53                                                  
CONECT   26   11   49   54                                                  
CONECT   27   31   40   46   90                                             
CONECT   28   24   30   55   91                                             
CONECT   29   23   31   56   92                                             
CONECT   30   28   36   57   93                                             
CONECT   31   27   29   74   94                                             
CONECT   32   15   45   58                                                  
CONECT   33   16   48   59                                                  
CONECT   34   18   43   60                                                  
CONECT   35   21   44   61                                                  
CONECT   36   30   50   75   95                                             
CONECT   37   17   62   63                                                  
CONECT   38   20   64   65                                                  
CONECT   39   22   66   67                                                  
CONECT   40   27   76   77   96                                             
CONECT   41   49   50   68                                                  
CONECT   42   20                                                            
CONECT   43   16   34                                                       
CONECT   44   15   35                                                       
CONECT   45   17   32                                                       
CONECT   46   19   27                                                       
CONECT   47   21   25                                                       
CONECT   48   22   33                                                       
CONECT   49   26   41                                                       
CONECT   50   12   36   41                                                  
CONECT   51   13                                                            
CONECT   52   19                                                            
CONECT   53   25                                                            
CONECT   54   26                                                            
CONECT   55   28                                                            
CONECT   56   29                                                            
CONECT   57   30                                                            
CONECT   58   32                                                            
CONECT   59   33                                                            
CONECT   60   34                                                            
CONECT   61   35                                                            
CONECT   62   37                                                            
CONECT   63   37                                                            
CONECT   64   38                                                            
CONECT   65   38                                                            
CONECT   66   39                                                            
CONECT   67   39                                                            
CONECT   68   41                                                            
CONECT   69   79                                                            
CONECT   70   79                                                            
CONECT   71   80                                                            
CONECT   72   80                                                            
CONECT   73   14   79                                                       
CONECT   74   18   31                                                       
CONECT   75   24   36                                                       
CONECT   76   23   40                                                       
CONECT   77   40   80                                                       
CONECT   78   79   80                                                       
CONECT   79   69   70   73   78                                             
CONECT   80   71   72   77   78                                             
CONECT   81   15                                                            
CONECT   82   16                                                            
CONECT   83   17                                                            
CONECT   84   18                                                            
CONECT   85   20                                                            
CONECT   86   21                                                            
CONECT   87   22                                                            
CONECT   88   23                                                            
CONECT   89   24                                                            
CONECT   90   27                                                            
CONECT   91   28                                                            
CONECT   92   29                                                            
CONECT   93   30                                                            
CONECT   94   31                                                            
CONECT   95   36                                                            
CONECT   96   40                                                            
MASTER        0    0    0    0    0    0    0    0   96    0  196    0
END

Synonyms

Value	Source
UDP-Mur2ac-L-ala-gamma-D-glu-a2PM-D-ala-D-ala	ChEBI
UDP-N-Acetyl-alpha-D-muramoyl-L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine	ChEBI
UDP-N-Acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminopimelyl-D-alanyl-D-alanine	ChEBI
UDP-Mur2ac-L-ala-g-D-glu-a2PM-D-ala-D-ala	Generator
UDP-Mur2ac-L-ala-γ-D-glu-a2PM-D-ala-D-ala	Generator
UDP-N-Acetylmuramoyl-L-alanyl-g-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alaninate(4-)	Generator
UDP-N-Acetylmuramoyl-L-alanyl-g-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alaninic acid(4-)	Generator
UDP-N-Acetylmuramoyl-L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alaninic acid(4-)	Generator
UDP-N-Acetylmuramoyl-L-alanyl-γ-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alaninate(4-)	Generator
UDP-N-Acetylmuramoyl-L-alanyl-γ-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alaninic acid(4-)	Generator
UDP-N-Acetyl-a-D-muramoyl-L-alanyl-g-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine	Generator
UDP-N-Acetyl-α-D-muramoyl-L-alanyl-γ-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine	Generator

Molecular Formula

C₄₁H₆₁N₉O₂₈P₂

Average Mass

1189.924

Monoisotopic Mass

1189.312320676

IUPAC Name

(4R)-N-[(1S,5R)-5-amino-5-carboxy-1-{[(1R)-1-{[(1R)-1-carboxyethyl]carboximidato}ethyl]-C-hydroxycarbonimidoyl}pentyl]-4-carboxy-4-{[(2S)-2-{[(2R)-2-{[(2R,3R,4R,5S,6R)-2-({[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxido-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-5-hydroxy-6-(hydroxymethyl)-3-[(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]carboximidato}ethyl]-C-hydroxycarbonimidoyl}pentyl]-4-carboxy-4-{[(2S)-2-{[(2R)-2-{[(2R,3R,4R,5S,6R)-2-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxido-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-5-hydroxy-6-(hydroxymethyl)-3-[(1-oxidoethylidene)amino]oxan-4-yl]oxy}-1-hydroxypropylidene]amino}-1-hydroxypropylidene]amino}butanecarboximidate

CAS Registry Number

Not Available

SMILES

[H][C@@](N)(CCC[C@]([H])(N=C([O-])CC[C@@]([H])(N=C(O)[C@]([H])(C)N=C(O)[C@@]([H])(C)O[C@@]1([H])[C@]([H])(O)[C@@]([H])(CO)O[C@]([H])(OP(O)(=O)OP(O)(=O)OC[C@@]2([H])O[C@@]([H])(N3C=CC([O-])=NC3=O)[C@]([H])(O)[C@]2([H])O)[C@]1([H])N=C(C)[O-])C(O)=O)C(O)=N[C@]([H])(C)C([O-])=N[C@]([H])(C)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C41H65N9O28P2/c1-15(32(58)45-17(3)37(62)63)44-35(61)21(8-6-7-20(42)38(64)65)47-25(53)10-9-22(39(66)67)48-33(59)16(2)43-34(60)18(4)74-31-27(46-19(5)52)40(76-23(13-51)29(31)56)77-80(71,72)78-79(69,70)73-14-24-28(55)30(57)36(75-24)50-12-11-26(54)49-41(50)68/h11-12,15-18,20-24,27-31,36,40,51,55-57H,6-10,13-14,42H2,1-5H3,(H,43,60)(H,44,61)(H,45,58)(H,46,52)(H,47,53)(H,48,59)(H,62,63)(H,64,65)(H,66,67)(H,69,70)(H,71,72)(H,49,54,68)/p-4/t15-,16+,17-,18-,20-,21+,22-,23-,24-,27-,28-,29-,30-,31-,36-,40-/m1/s1

InChI Key

IMWOXEZVYQDRDF-MCZXNMLPSA-J

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Pyrimidine nucleotide sugar
Pyrimidine ribonucleoside diphosphate
Pentose phosphate
Pentose-5-phosphate
N-acyl-alpha-hexosamine
Glutamine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Glycosyl compound
N-glycosyl compound
Alanine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Monosaccharide phosphate
Organic pyrophosphate
Alpha-amino acid
D-alpha-amino acid
Tricarboxylic acid or derivatives
Pyrimidone
Fatty acyl
Fatty amide
Hydropyrimidine
Monosaccharide
N-acyl-amine
Organic phosphoric acid derivative
Oxane
Phosphoric acid ester
Pyrimidine
Alkyl phosphate
Acetamide
Heteroaromatic compound
Tetrahydrofuran
Vinylogous amide
Lactam
Urea
Amino acid
Carboxylic acid salt
Carboxamide group
Amino acid or derivatives
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid
Ether
Organoheterocyclic compound
Azacycle
Oxacycle
Dialkyl ether
Organic salt
Organooxygen compound
Alcohol
Organic nitrogen compound
Primary aliphatic amine
Organic oxygen compound
Organopnictogen compound
Organic oxide
Primary alcohol
Primary amine
Hydrocarbon derivative
Carbonyl group
Amine
Organonitrogen compound
Organic anion
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

peptide anion (CHEBI:61386 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.57 g/L	ALOGPS
logP	-0.58	ALOGPS
logP	-2.8	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	1.7	ChemAxon
Physiological Charge	-5	ChemAxon
Hydrogen Acceptor Count	33	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	608.58 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	298.96 m³·mol⁻¹	ChemAxon
Polarizability	106.39 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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
Bacteria/Eubacteria	Firmicutes	61	Human feces; Human
Bacteria/Eubacteria	Spirochaetes	17	Human ; Relapsing fever tick ; Pig
Bacteria/Eubacteria	Proteobacteria	402	Human ; Human feces; Pig ; Cattle ; Rat ; Sheep ; Lion ; Chicken ; American dog tick
Bacteria	Proteobacteria	6	Human ; Human feces; Pig ; Cattle ; Rat ; Sheep ; Lion ; Chicken ; American dog tick
Bacteria/Eubacteria	Actinobacteria	60	Cattle ; Human ; Human feces
Bacteria	Actinobacteria	1	Cattle ; Human ; Human feces
Bacteria	nah	1
Bacteria/Eubacteria	Cyanobacteria	28	Human
Bacteria/Eubacteria	Acidobacteria	3
Bacteria/Eubacteria	Bacteroidetes	14	Human ; Human feces
Bacteria/Eubacteria	Aquificae	2
Bacteria/Eubacteria	Chloroflexi	3
Bacteria/Eubacteria	Chlamydiae	10	Human ; Sheep ; Cat
Bacteria/Eubacteria	Chlorobi	11
Bacteria/Eubacteria	Deinococcus-thermus	2
Bacteria/Eubacteria	Dictyoglomi	2
Bacteria/Eubacteria	Elusimicrobia	1
Bacteria/Eubacteria	Thermotogae	7
Bacteria/Eubacteria	Fusobacteria	1	Human ; Human feces
Bacteria/Eubacteria	Gemmatimonadetes	1
Bacteria/Eubacteria	Verrucomicrobia	2
Archaea/Archaea	Euryarchaeota	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

26332212

KEGG Compound ID

Not Available

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25244658

PDB ID

Not Available

ChEBI ID

61386

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 UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine (MMDBc0054691)

MOL for #<Metabolite:0x00007f7afc2fe5d0>

3D MOL for #<Metabolite:0x00007f7afc2fe5d0>

3D SDF for #<Metabolite:0x00007f7afc2fe5d0>

3D-SDF for #<Metabolite:0x00007f7afc2fe5d0>

PDB for #<Metabolite:0x00007f7afc2fe5d0>

3D PDB for #<Metabolite:0x00007f7afc2fe5d0>

SMILES for #<Metabolite:0x00007f7afc2fe5d0>

INCHI for #<Metabolite:0x00007f7afc2fe5d0>

Structure for #<Metabolite:0x00007f7afc2fe5d0>

3D Structure for #<Metabolite:0x00007f7afc2fe5d0>