MiMeDB: Showing metabocard for N-acetyl-beta-D-glucosaminyl-(1->4)-D-glucosamine (MMDBc0056126)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:17:28 UTC

Update Date

2022-08-12 20:09:35 UTC

Metabolite ID

MMDBc0056126

Metabolite Identification

Common Name

N-acetyl-beta-D-glucosaminyl-(1->4)-D-glucosamine

Description

N-acetyl-beta-D-glucosaminyl-(1->4)-D-glucosaminium(1+), also known as N-monoacetylchitobiose(1+), belongs to the class of organic compounds known as n-acyl-alpha-hexosamines. These are carbohydrate derivatives containing a hexose moiety in which the oxygen atom is replaced by an n-acyl group. Based on a literature review very few articles have been published on N-acetyl-beta-D-glucosaminyl-(1->4)-D-glucosaminium(1+).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172222172D          

 36 37  0  0  1  0            999 V2000
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  4  0  0  0
  5  2  1  1  0  0  0
  6  3  1  1  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 12 10  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
  7 15  1  6  0  0  0
 16  4  2  0  0  0  0
  8 16  1  6  0  0  0
 17  2  1  0  0  0  0
 18  3  1  0  0  0  0
 19  4  1  0  0  0  0
  9 20  1  6  0  0  0
 10 21  1  1  0  0  0
 11 22  1  6  0  0  0
 23 13  1  0  0  0  0
 24  6  1  0  0  0  0
 24 13  1  0  0  0  0
 25  5  1  0  0  0  0
 25 14  1  0  0  0  0
 12 26  1  1  0  0  0
 14 26  1  1  0  0  0
  5 27  1  6  0  0  0
  6 28  1  6  0  0  0
  7 29  1  1  0  0  0
  8 30  1  1  0  0  0
  9 31  1  1  0  0  0
 10 32  1  6  0  0  0
 11 33  1  6  0  0  0
 12 34  1  1  0  0  0
 35 13  1  0  0  0  0
 14 36  1  6  0  0  0
M  CHG  1  15   1
M  END


  Mrv1652306172222172D          

 36 37  0  0  1  0            999 V2000
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  4  0  0  0
  5  2  1  1  0  0  0
  6  3  1  1  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 12 10  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
  7 15  1  6  0  0  0
 16  4  2  0  0  0  0
  8 16  1  6  0  0  0
 17  2  1  0  0  0  0
 18  3  1  0  0  0  0
 19  4  1  0  0  0  0
  9 20  1  6  0  0  0
 10 21  1  1  0  0  0
 11 22  1  6  0  0  0
 23 13  1  0  0  0  0
 24  6  1  0  0  0  0
 24 13  1  0  0  0  0
 25  5  1  0  0  0  0
 25 14  1  0  0  0  0
 12 26  1  1  0  0  0
 14 26  1  1  0  0  0
  5 27  1  6  0  0  0
  6 28  1  6  0  0  0
  7 29  1  1  0  0  0
  8 30  1  1  0  0  0
  9 31  1  1  0  0  0
 10 32  1  6  0  0  0
 11 33  1  6  0  0  0
 12 34  1  1  0  0  0
 35 13  1  0  0  0  0
 14 36  1  6  0  0  0
M  CHG  1  15   1
M  END
> <DATABASE_ID>
MMDBc0056126

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C1(O)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@@]1([H])[NH3+]

> <INCHI_IDENTIFIER>
InChI=1S/C14H26N2O10/c1-4(19)16-8-11(22)9(20)5(2-17)25-14(8)26-12-6(3-18)24-13(23)7(15)10(12)21/h5-14,17-18,20-23H,2-3,15H2,1H3,(H,16,19)/p+1/t5-,6-,7-,8-,9-,10-,11-,12-,13?,14+/m1/s1

> <INCHI_KEY>
BXVPZDGOKHWNAM-UEVOBBHASA-O

> <FORMULA>
C14H27N2O10

> <MOLECULAR_WEIGHT>
383.373

> <EXACT_MASS>
383.166021498

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
36.536581572023735

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-6.473096336463821

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.719430311415813

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.670737180698795

> <JCHEM_PKA_STRONGEST_BASIC>
8.527054545580103

> <JCHEM_POLAR_SURFACE_AREA>
209.29999999999995

> <JCHEM_REFRACTIVITY>
92.91000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

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

> <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      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       1.334 -11.550   0.000  0.00  0.00           N+1
HETATM   16  N   UNK     0      -4.001  -5.390   0.000  0.00  0.00           N+0
HETATM   17  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   27  H   UNK     0       0.000  -1.540   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       0.000  -6.160   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.000 -10.780   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0      -4.001  -3.850   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.667  -1.540   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.334  -8.470   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.334  -3.850   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.334  -8.470   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.667 -10.780   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.667  -6.160   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2    5   17                                                       
CONECT    3    6   18                                                       
CONECT    4    1   16   19                                                  
CONECT    5    2    9   25   27                                             
CONECT    6    3   12   24   28                                             
CONECT    7   10   13   15   29                                             
CONECT    8   11   14   16   30                                             
CONECT    9    5   11   20   31                                             
CONECT   10    7   12   21   32                                             
CONECT   11    8    9   22   33                                             
CONECT   12    6   10   26   34                                             
CONECT   13    7   23   24   35                                             
CONECT   14    8   25   26   36                                             
CONECT   15    7                                                            
CONECT   16    4    8                                                       
CONECT   17    2                                                            
CONECT   18    3                                                            
CONECT   19    4                                                            
CONECT   20    9                                                            
CONECT   21   10                                                            
CONECT   22   11                                                            
CONECT   23   13                                                            
CONECT   24    6   13                                                       
CONECT   25    5   14                                                       
CONECT   26   12   14                                                       
CONECT   27    5                                                            
CONECT   28    6                                                            
CONECT   29    7                                                            
CONECT   30    8                                                            
CONECT   31    9                                                            
CONECT   32   10                                                            
CONECT   33   11                                                            
CONECT   34   12                                                            
CONECT   35   13                                                            
CONECT   36   14                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   74    0
END

Synonyms

Value	Source
4-O-(2-Acetamido-2-deoxy-beta-D-glucopyranosyl)-2-azaniumyl-2-deoxy-D-glucopyranose	ChEBI
N-Acetyl-beta-D-glucosaminyl-(1->4)-D-glucosamine	ChEBI
N-Monoacetylchitobiose(1+)	ChEBI
4-O-(2-Acetamido-2-deoxy-b-D-glucopyranosyl)-2-azaniumyl-2-deoxy-D-glucopyranose	Generator
4-O-(2-Acetamido-2-deoxy-β-D-glucopyranosyl)-2-azaniumyl-2-deoxy-D-glucopyranose	Generator
N-Acetyl-b-D-glucosaminyl-(1->4)-D-glucosamine	Generator
N-Acetyl-β-D-glucosaminyl-(1->4)-D-glucosamine	Generator
N-Acetyl-b-D-glucosaminyl-(1->4)-D-glucosaminium(1+)	Generator
N-Acetyl-β-D-glucosaminyl-(1->4)-D-glucosaminium(1+)	Generator

Molecular Formula

C₁₄H₂₇N₂O₁₀

Average Mass

383.373

Monoisotopic Mass

383.166021498

IUPAC Name

(3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-aminium

Traditional Name

(3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-aminium

CAS Registry Number

Not Available

SMILES

[H]C1(O)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@@]1([H])[NH3+]

InChI Identifier

InChI=1S/C14H26N2O10/c1-4(19)16-8-11(22)9(20)5(2-17)25-14(8)26-12-6(3-18)24-13(23)7(15)10(12)21/h5-14,17-18,20-23H,2-3,15H2,1H3,(H,16,19)/p+1/t5-,6-,7-,8-,9-,10-,11-,12-,13?,14+/m1/s1

InChI Key

BXVPZDGOKHWNAM-UEVOBBHASA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha-hexosamines. These are carbohydrate derivatives containing a hexose moiety in which the oxygen atom is replaced by an n-acyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

N-acyl-alpha-hexosamines

Alternative Parents

Substituents

N-acyl-alpha-hexosamine
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Acetamide
1,2-aminoalcohol
Amino acid or derivatives
Carboxamide group
Hemiacetal
Secondary alcohol
Secondary carboxylic acid amide
Oxacycle
Organoheterocyclic compound
Acetal
Carboxylic acid derivative
Organonitrogen compound
Hydrocarbon derivative
Primary aliphatic amine
Organopnictogen compound
Organic nitrogen compound
Organic oxide
Alcohol
Carbonyl group
Primary alcohol
Primary amine
Amine
Organic cation
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

ammonium ion (CHEBI:59910 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	-6.5	ChemAxon
pKa (Strongest Acidic)	5.67	ChemAxon
pKa (Strongest Basic)	8.53	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	209.3 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	92.91 m³·mol⁻¹	ChemAxon
Polarizability	36.54 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	56	Human ; Human feces

Exposure Sources

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

26331752

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46878512

PDB ID

Not Available

ChEBI ID

59910

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 N-acetyl-beta-D-glucosaminyl-(1->4)-D-glucosamine (MMDBc0056126)

MOL for #<Metabolite:0x00007fdb44b3fdb8>

3D MOL for #<Metabolite:0x00007fdb44b3fdb8>

3D SDF for #<Metabolite:0x00007fdb44b3fdb8>

3D-SDF for #<Metabolite:0x00007fdb44b3fdb8>

PDB for #<Metabolite:0x00007fdb44b3fdb8>

3D PDB for #<Metabolite:0x00007fdb44b3fdb8>

SMILES for #<Metabolite:0x00007fdb44b3fdb8>

INCHI for #<Metabolite:0x00007fdb44b3fdb8>

Structure for #<Metabolite:0x00007fdb44b3fdb8>

3D Structure for #<Metabolite:0x00007fdb44b3fdb8>