MiMeDB: Showing metabocard for GlcNAc-1,6-anhMurNAc-L-Ala-?-D-Glu-DAP-D-Ala (MMDBc0053298)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-05-16 21:20:02 UTC

Update Date

2023-12-14 16:53:19 UTC

Metabolite ID

MMDBc0053298

Metabolite Identification

Common Name

GlcNAc-1,6-anhMurNAc-L-Ala-?-D-Glu-DAP-D-Ala

Description

Structure

MOL SDF PDB SMILES InChI

      
  Mrv1533005211518392D          

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M  CHG  2  46  -1  47  -1
M  END

      
  Mrv1533005211518392D          

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 10  9  1  0  0  0  0
 13  1  1  6  0  0  0
 14  2  1  6  0  0  0
 15  3  1  1  0  0  0
 16  4  1  4  0  0  0
 17  5  1  4  0  0  0
 18  7  1  0  0  0  0
 19  8  1  0  0  0  0
 20  9  1  0  0  0  0
 21 11  1  6  0  0  0
 22 12  1  0  0  0  0
 23 10  1  0  0  0  0
 26 21  1  0  0  0  0
 27 24  1  0  0  0  0
 27 26  1  0  0  0  0
 28 22  1  0  0  0  0
 29 25  1  0  0  0  0
 29 28  1  0  0  0  0
 30 13  1  0  0  0  0
 31 15  1  0  0  0  0
 32 19  1  0  0  0  0
 33 14  1  0  0  0  0
 34 18  1  0  0  0  0
 35 20  1  0  0  0  0
 36 25  1  0  0  0  0
 37 24  1  0  0  0  0
 18 38  1  6  0  0  0
 39 13  1  0  0  0  0
 39 31  2  0  0  0  0
 40 14  1  0  0  0  0
 40 32  2  0  0  0  0
 41 16  2  0  0  0  0
 24 41  1  1  0  0  0
 42 17  2  0  0  0  0
 25 42  1  1  0  0  0
 19 43  1  1  0  0  0
 43 23  2  0  0  0  0
 20 44  1  6  0  0  0
 44 30  2  0  0  0  0
 45 11  1  0  0  0  0
 46 16  1  0  0  0  0
 47 17  1  0  0  0  0
 23 48  1  4  0  0  0
 26 49  1  1  0  0  0
 27 50  1  1  0  0  0
 30 51  1  4  0  0  0
 31 52  1  4  0  0  0
 32 53  1  4  0  0  0
 54 33  2  0  0  0  0
 55 33  1  0  0  0  0
 56 34  2  0  0  0  0
 57 34  1  0  0  0  0
 58 35  2  0  0  0  0
 59 35  1  0  0  0  0
 60 12  1  0  0  0  0
 60 36  1  0  0  0  0
 61 15  1  0  0  0  0
 29 61  1  1  0  0  0
 62 21  1  0  0  0  0
 62 37  1  0  0  0  0
 63 22  1  0  0  0  0
 63 36  1  0  0  0  0
 28 64  1  1  0  0  0
 37 64  1  6  0  0  0
 13 65  1  1  0  0  0
 14 66  1  1  0  0  0
 15 67  1  6  0  0  0
 18 68  1  6  0  0  0
 19 69  1  1  0  0  0
 20 70  1  6  0  0  0
 21 71  1  1  0  0  0
 72 22  1  0  0  0  0
 24 73  1  6  0  0  0
 25 74  1  6  0  0  0
 26 75  1  6  0  0  0
 27 76  1  1  0  0  0
 28 77  1  6  0  0  0
 29 78  1  1  0  0  0
 79 36  1  0  0  0  0
 37 80  1  1  0  0  0
M  CHG  2  46  -1  47  -1
M  END
> <DATABASE_ID>
MMDBc0053298

> <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@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])N=C(C)[O-])C2([H])COC([H])(O2)[C@]1([H])N=C(C)[O-])C(O)=O)C(O)=N[C@]([H])(C)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H59N7O20/c1-13(30(51)44-20(35(58)59)9-10-23(48)43-19(8-6-7-18(38)34(56)57)32(53)40-14(2)33(54)55)39-31(52)15(3)61-29-25(42-17(5)47)36-60-12-22(63-36)28(29)64-37-24(41-16(4)46)27(50)26(49)21(11-45)62-37/h13-15,18-22,24-29,36-37,45,49-50H,6-12,38H2,1-5H3,(H,39,52)(H,40,53)(H,41,46)(H,42,47)(H,43,48)(H,44,51)(H,54,55)(H,56,57)(H,58,59)/p-2/t13-,14+,15+,18+,19-,20+,21+,22?,24+,25+,26+,27+,28+,29+,36?,37-/m0/s1

> <INCHI_KEY>
UPFMKPIBAIPLHT-XECZBHTRSA-L

> <FORMULA>
C37H57N7O20

> <MOLECULAR_WEIGHT>
919.893

> <EXACT_MASS>
919.366934423

> <JCHEM_ACCEPTOR_COUNT>
27

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
89.66106621442408

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3R,4R)-3-[(1R)-1-{[(1S)-1-{[(1R)-3-{[(1S,5R)-5-amino-5-carboxy-1-{[(1R)-1-carboxyethyl]-C-hydroxycarbonimidoyl}pentyl]-C-hydroxycarbonimidoyl}-1-carboxypropyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}ethoxy]-2-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(1-oxidoethylidene)amino]oxan-2-yl]oxy}-6,8-dioxabicyclo[3.2.1]octan-4-yl]ethanecarboximidate

> <ALOGPS_LOGP>
-1.22

> <JCHEM_LOGP>
-1.4514306490000006

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2886331754243385

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8182100026277928

> <JCHEM_POLAR_SURFACE_AREA>
445.9600000000001

> <JCHEM_REFRACTIVITY>
229.71180000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3R,4R)-3-[(1R)-1-{[(1S)-1-{[(1R)-3-{[(1S,5R)-5-amino-5-carboxy-1-{[(1R)-1-carboxyethyl]-C-hydroxycarbonimidoyl}pentyl]-C-hydroxycarbonimidoyl}-1-carboxypropyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}ethoxy]-2-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(1-oxidoethylidene)amino]oxan-2-yl]oxy}-6,8-dioxabicyclo[3.2.1]octan-4-yl]ethanecarboximidate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 21-MAY-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-MAY-15         0                                  
HETATM    1  C   UNK     0       0.060   3.484   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.941  -6.525   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.395   5.024   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.983  -4.037   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.488   8.065   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.275  -1.905   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.609  -1.135   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.942  -1.135   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.273  -1.905   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.607  -1.135   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.380   0.299   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.369   4.504   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.394   2.714   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.274  -5.755   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.395   3.484   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.417  -3.474   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.284   7.105   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -11.943  -1.905   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.608  -1.905   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.060  -1.135   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.947  -0.264   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.806   3.071   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.941  -1.905   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.080  -1.389   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.947   5.020   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.717  -1.786   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.284  -2.349   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.335   2.617   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.062   3.484   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.394   1.174   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.061   2.714   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.608  -3.445   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.608  -6.525   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -13.276  -1.135   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.394  -1.905   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.076   6.067   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.309   0.134   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0     -11.943  -3.445   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0       2.728   3.484   0.000  0.00  0.00           N+0
HETATM   40  N   UNK     0      -5.274  -4.215   0.000  0.00  0.00           N+0
HETATM   41  N   UNK     0       8.646  -1.951   0.000  0.00  0.00           N+0
HETATM   42  N   UNK     0       6.514   5.583   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      -5.274  -1.135   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0       0.060   0.404   0.000  0.00  0.00           N+0
HETATM   45  O   UNK     0      14.610   1.822   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       9.621  -4.434   0.000  0.00  0.00           O-1
HETATM   47  O   UNK     0       4.851   7.668   0.000  0.00  0.00           O-1
HETATM   48  O   UNK     0      -3.941  -3.445   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      13.921  -2.747   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      11.054  -3.872   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       2.728   0.404   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       4.061   1.174   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -7.942  -4.215   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -6.608  -8.065   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -7.942  -5.755   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0     -14.610  -1.905   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0     -13.276   0.404   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       2.728  -1.135   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       1.394  -3.445   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      10.599   5.838   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       6.729   2.714   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      11.743   0.696   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       9.567   4.353   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       9.105   1.094   0.000  0.00  0.00           O+0
HETATM   65  H   UNK     0       0.060   1.944   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.274  -7.295   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.061   4.254   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0     -11.943  -0.365   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0      -7.942  -2.675   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.060  -2.675   0.000  0.00  0.00           H+0
HETATM   71  H   UNK     0      14.151  -1.224   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0      11.854   1.942   0.000  0.00  0.00           H+0
HETATM   73  H   UNK     0       9.850  -2.912   0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.708   4.106   0.000  0.00  0.00           H+0
HETATM   75  H   UNK     0      12.488  -3.309   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0      11.513  -0.826   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0       7.923   2.001   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0       9.601   3.427   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0       8.622   7.539   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0       8.876  -0.429   0.000  0.00  0.00           H+0
CONECT    1   13                                                            
CONECT    2   14                                                            
CONECT    3   15                                                            
CONECT    4   16                                                            
CONECT    5   17                                                            
CONECT    6    7    8                                                       
CONECT    7    6   18                                                       
CONECT    8    6   19                                                       
CONECT    9   10   20                                                       
CONECT   10    9   23                                                       
CONECT   11   21   45                                                       
CONECT   12   22   60                                                       
CONECT   13    1   30   39   65                                             
CONECT   14    2   33   40   66                                             
CONECT   15    3   31   61   67                                             
CONECT   16    4   41   46                                                  
CONECT   17    5   42   47                                                  
CONECT   18    7   34   38   68                                             
CONECT   19    8   32   43   69                                             
CONECT   20    9   35   44   70                                             
CONECT   21   11   26   62   71                                             
CONECT   22   12   28   63   72                                             
CONECT   23   10   43   48                                                  
CONECT   24   27   37   41   73                                             
CONECT   25   29   36   42   74                                             
CONECT   26   21   27   49   75                                             
CONECT   27   24   26   50   76                                             
CONECT   28   22   29   64   77                                             
CONECT   29   25   28   61   78                                             
CONECT   30   13   44   51                                                  
CONECT   31   15   39   52                                                  
CONECT   32   19   40   53                                                  
CONECT   33   14   54   55                                                  
CONECT   34   18   56   57                                                  
CONECT   35   20   58   59                                                  
CONECT   36   25   60   63   79                                             
CONECT   37   24   62   64   80                                             
CONECT   38   18                                                            
CONECT   39   13   31                                                       
CONECT   40   14   32                                                       
CONECT   41   16   24                                                       
CONECT   42   17   25                                                       
CONECT   43   19   23                                                       
CONECT   44   20   30                                                       
CONECT   45   11                                                            
CONECT   46   16                                                            
CONECT   47   17                                                            
CONECT   48   23                                                            
CONECT   49   26                                                            
CONECT   50   27                                                            
CONECT   51   30                                                            
CONECT   52   31                                                            
CONECT   53   32                                                            
CONECT   54   33                                                            
CONECT   55   33                                                            
CONECT   56   34                                                            
CONECT   57   34                                                            
CONECT   58   35                                                            
CONECT   59   35                                                            
CONECT   60   12   36                                                       
CONECT   61   15   29                                                       
CONECT   62   21   37                                                       
CONECT   63   22   36                                                       
CONECT   64   28   37                                                       
CONECT   65   13                                                            
CONECT   66   14                                                            
CONECT   67   15                                                            
CONECT   68   18                                                            
CONECT   69   19                                                            
CONECT   70   20                                                            
CONECT   71   21                                                            
CONECT   72   22                                                            
CONECT   73   24                                                            
CONECT   74   25                                                            
CONECT   75   26                                                            
CONECT   76   27                                                            
CONECT   77   28                                                            
CONECT   78   29                                                            
CONECT   79   36                                                            
CONECT   80   37                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  164    0
END

Synonyms

Not Available

Molecular Formula

C₃₇H₅₇N₇O₂₀

Average Mass

919.893

Monoisotopic Mass

919.366934423

IUPAC Name

N-[(2S,3R,4R)-3-[(1R)-1-{[(1S)-1-{[(1R)-3-{[(1S,5R)-5-amino-5-carboxy-1-{[(1R)-1-carboxyethyl]-C-hydroxycarbonimidoyl}pentyl]-C-hydroxycarbonimidoyl}-1-carboxypropyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}ethoxy]-2-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(1-oxidoethylidene)amino]oxan-2-yl]oxy}-6,8-dioxabicyclo[3.2.1]octan-4-yl]ethanecarboximidate

Traditional Name

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@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])N=C(C)[O-])C2([H])COC([H])(O2)[C@]1([H])N=C(C)[O-])C(O)=O)C(O)=N[C@]([H])(C)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C37H59N7O20/c1-13(30(51)44-20(35(58)59)9-10-23(48)43-19(8-6-7-18(38)34(56)57)32(53)40-14(2)33(54)55)39-31(52)15(3)61-29-25(42-17(5)47)36-60-12-22(63-36)28(29)64-37-24(41-16(4)46)27(50)26(49)21(11-45)62-37/h13-15,18-22,24-29,36-37,45,49-50H,6-12,38H2,1-5H3,(H,39,52)(H,40,53)(H,41,46)(H,42,47)(H,43,48)(H,44,51)(H,54,55)(H,56,57)(H,58,59)/p-2/t13-,14+,15+,18+,19-,20+,21+,22?,24+,25+,26+,27+,28+,29+,36?,37-/m0/s1

InChI Key

UPFMKPIBAIPLHT-XECZBHTRSA-L

Chemical Taxonomy

Description

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
Gamma-glutamyl alpha peptide
N-acyl-alpha-hexosamine
Glutamine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
O-glycosyl compound
Glycosyl compound
Alanine or derivatives
Disaccharide
N-substituted-alpha-amino acid
Alpha-amino acid
D-alpha-amino acid
Alpha-amino acid or derivatives
Tricarboxylic acid or derivatives
Oxepane
Fatty acyl
Oxane
N-acyl-amine
Fatty amide
Acetamide
Meta-dioxolane
Amino acid
Amino acid or derivatives
Carboxamide group
Carboxylic acid salt
Secondary carboxylic acid amide
Secondary alcohol
Acetal
Carboxylic acid
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Ether
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic salt
Primary aliphatic amine
Alcohol
Carbonyl group
Amine
Organic nitrogen compound
Organic oxide
Organic oxygen compound
Organopnictogen compound
Primary amine
Primary alcohol
Organic cation
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.24 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-1.5	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	2.82	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	27	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	445.96 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	229.71 m³·mol⁻¹	ChemAxon
Polarizability	89.66 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	Microbial Links

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

90657173

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]

Showing metabocard for GlcNAc-1,6-anhMurNAc-L-Ala-?-D-Glu-DAP-D-Ala (MMDBc0053298)

MOL for #<Metabolite:0x00007fece44a84f8>

3D MOL for #<Metabolite:0x00007fece44a84f8>

3D SDF for #<Metabolite:0x00007fece44a84f8>

3D-SDF for #<Metabolite:0x00007fece44a84f8>

PDB for #<Metabolite:0x00007fece44a84f8>

3D PDB for #<Metabolite:0x00007fece44a84f8>

SMILES for #<Metabolite:0x00007fece44a84f8>

INCHI for #<Metabolite:0x00007fece44a84f8>

Structure for #<Metabolite:0x00007fece44a84f8>

3D Structure for #<Metabolite:0x00007fece44a84f8>