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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 05:12:22 UTC

Update Date

2022-03-07 03:17:57 UTC

HMDB ID

HMDB0062641

Secondary Accession Numbers

HMDB62641

Metabolite Identification

Common Name

Aldehydo-N-acetyl-D-glucosamine

Description

Aldehydo-N-acetyl-D-glucosamine, also known as 2-acetamido-2-Deoxy-D-glucose or D-GlcNAc, is classified as a member of the Hexoses. Hexoses are monosaccharides in which the sugar unit is a is a six-carbon containing moeity. Aldehydo-N-acetyl-D-glucosamine is considered to be soluble (in water) and acidic. Aldehydo-N-acetyl-D-glucosamine is a drug which is used for the treatment and prevention of osteoarthritis, by itself or in combination with chondroitin sulfate

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0062641
     RDKit          3D
Aldehydo-N-acetyl-D-glucosamine
 30 29  0  0  0  0  0  0  0  0999 V2000
    4.6088   -0.5100   -0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2964   -0.6303    0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1626   -1.3567    1.3355 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1581    0.0662   -0.1580 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8458   -0.0672    0.5278 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5758    1.2880    1.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3799    2.1787    0.8370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1790   -0.4656   -0.4757 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3750   -1.6923   -1.0151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5296   -0.8341   -0.0711 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2007   -1.3056   -1.2540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4674    0.1290    0.5248 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6655   -0.6354    0.7556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9308    1.2371   -0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9652    2.1257   -0.7645 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4501   -0.6570    0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7655    0.5014   -0.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7356   -1.3024   -1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2601    0.6633   -0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9995   -0.7384    1.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2784    1.5917    1.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1740    0.2156   -1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0972   -2.4275   -0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5182   -1.7549    0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -0.6048   -1.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2534    0.4630    1.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8275   -1.0905   -0.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7281    1.7882    0.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4853    0.7924   -1.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3635    3.0326   -0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  5 20  1  1
  6 21  1  0
  8 22  1  6
  9 23  1  0
 10 24  1  1
 11 25  1  0
 12 26  1  1
 13 27  1  0
 14 28  1  0
 14 29  1  0
 15 30  1  0
M  END

  Mrv0541 04191212032D          

 16 15  0  0  1  0            999 V2000
   12.1995   -5.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4851   -5.8626    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7706   -5.4501    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0561   -5.8626    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3417   -5.4501    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1995   -4.6251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7706   -4.6251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0561   -6.6876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3417   -4.6251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9140   -5.8626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6271   -5.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9127   -5.4501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4851   -6.6876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1995   -7.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9140   -6.6876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1995   -7.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
  2  1  1  0  0  0  0
 10  1  1  0  0  0  0
  2 13  1  6  0  0  0
  3  2  1  0  0  0  0
  3  7  1  6  0  0  0
  4  3  1  0  0  0  0
  4  8  1  6  0  0  0
  5  4  1  0  0  0  0
  5  9  1  1  0  0  0
 11  5  1  0  0  0  0
 11 12  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062641

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C(=O)[C@H](NC(C)=O)[C@@H](O)[C@H](O)[C@H](O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6+,7+,8+/m0/s1

> <INCHI_KEY>
MBLBDJOUHNCFQT-LXGUWJNJSA-N

> <FORMULA>
C8H15NO6

> <MOLECULAR_WEIGHT>
221.2078

> <EXACT_MASS>
221.089937217

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
20.489506839444218

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide

> <ALOGPS_LOGP>
-2.10

> <JCHEM_LOGP>
-3.8563957566666667

> <ALOGPS_LOGS>
-0.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.800488730738557

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.564821144474056

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1597845911248257

> <JCHEM_POLAR_SURFACE_AREA>
127.09

> <JCHEM_REFRACTIVITY>
48.4469

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N acetylglucosamine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062641
     RDKit          3D
Aldehydo-N-acetyl-D-glucosamine
 30 29  0  0  0  0  0  0  0  0999 V2000
    4.6088   -0.5100   -0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2964   -0.6303    0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1626   -1.3567    1.3355 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1581    0.0662   -0.1580 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8458   -0.0672    0.5278 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5758    1.2880    1.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3799    2.1787    0.8370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1790   -0.4656   -0.4757 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3750   -1.6923   -1.0151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5296   -0.8341   -0.0711 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2007   -1.3056   -1.2540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4674    0.1290    0.5248 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6655   -0.6354    0.7556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9308    1.2371   -0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9652    2.1257   -0.7645 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4501   -0.6570    0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7655    0.5014   -0.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7356   -1.3024   -1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2601    0.6633   -0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9995   -0.7384    1.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2784    1.5917    1.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1740    0.2156   -1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0972   -2.4275   -0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5182   -1.7549    0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -0.6048   -1.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2534    0.4630    1.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8275   -1.0905   -0.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7281    1.7882    0.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4853    0.7924   -1.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3635    3.0326   -0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  5 20  1  1
  6 21  1  0
  8 22  1  6
  9 23  1  0
 10 24  1  1
 11 25  1  0
 12 26  1  1
 13 27  1  0
 14 28  1  0
 14 29  1  0
 15 30  1  0
M  END

HEADER    PROTEIN                                 19-APR-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-12         0                                  
HETATM    1  C   UNK     0      22.772 -10.174   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.439 -10.944   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.105 -10.174   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.771 -10.944   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.438 -10.174   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      22.772  -8.634   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      20.105  -8.634   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      18.771 -12.484   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      17.438  -8.634   0.000  0.00  0.00           O+0
HETATM   10  H   UNK     0      24.106 -10.944   0.000  0.00  0.00           H+0
HETATM   11  C   UNK     0      16.104 -10.944   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      14.770 -10.174   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      21.439 -12.484   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      22.772 -13.254   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      24.106 -12.484   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      22.772 -14.794   0.000  0.00  0.00           C+0
CONECT    1    6    2   10                                                  
CONECT    2    1   13    3                                                  
CONECT    3    2    7    4                                                  
CONECT    4    3    8    5                                                  
CONECT    5    4    9   11                                                  
CONECT    6    1                                                            
CONECT    7    3                                                            
CONECT    8    4                                                            
CONECT    9    5                                                            
CONECT   10    1                                                            
CONECT   11    5   12                                                       
CONECT   12   11                                                            
CONECT   13    2   14                                                       
CONECT   14   15   16   13                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0062641
HETATM    1  C1  UNL     1       4.609  -0.510  -0.345  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.296  -0.630   0.323  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.163  -1.357   1.336  1.00  0.00           O  
HETATM    4  N1  UNL     1       2.158   0.066  -0.158  1.00  0.00           N  
HETATM    5  C3  UNL     1       0.846  -0.067   0.528  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.576   1.288   1.060  1.00  0.00           C  
HETATM    7  O2  UNL     1       1.380   2.179   0.837  1.00  0.00           O  
HETATM    8  C5  UNL     1      -0.179  -0.466  -0.476  1.00  0.00           C  
HETATM    9  O3  UNL     1       0.375  -1.692  -1.015  1.00  0.00           O  
HETATM   10  C6  UNL     1      -1.530  -0.834  -0.071  1.00  0.00           C  
HETATM   11  O4  UNL     1      -2.201  -1.306  -1.254  1.00  0.00           O  
HETATM   12  C7  UNL     1      -2.467   0.129   0.525  1.00  0.00           C  
HETATM   13  O5  UNL     1      -3.666  -0.635   0.756  1.00  0.00           O  
HETATM   14  C8  UNL     1      -2.931   1.237  -0.383  1.00  0.00           C  
HETATM   15  O6  UNL     1      -1.965   2.126  -0.764  1.00  0.00           O  
HETATM   16  H1  UNL     1       5.450  -0.657   0.366  1.00  0.00           H  
HETATM   17  H2  UNL     1       4.765   0.501  -0.788  1.00  0.00           H  
HETATM   18  H3  UNL     1       4.736  -1.302  -1.119  1.00  0.00           H  
HETATM   19  H4  UNL     1       2.260   0.663  -0.987  1.00  0.00           H  
HETATM   20  H5  UNL     1       0.999  -0.738   1.356  1.00  0.00           H  
HETATM   21  H6  UNL     1      -0.278   1.592   1.643  1.00  0.00           H  
HETATM   22  H7  UNL     1      -0.174   0.216  -1.344  1.00  0.00           H  
HETATM   23  H8  UNL     1       0.097  -2.427  -0.402  1.00  0.00           H  
HETATM   24  H9  UNL     1      -1.518  -1.755   0.581  1.00  0.00           H  
HETATM   25  H10 UNL     1      -2.144  -0.605  -1.949  1.00  0.00           H  
HETATM   26  H11 UNL     1      -2.253   0.463   1.568  1.00  0.00           H  
HETATM   27  H12 UNL     1      -3.828  -1.091  -0.088  1.00  0.00           H  
HETATM   28  H13 UNL     1      -3.728   1.788   0.198  1.00  0.00           H  
HETATM   29  H14 UNL     1      -3.485   0.792  -1.242  1.00  0.00           H  
HETATM   30  H15 UNL     1      -2.363   3.033  -0.790  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    3    4
CONECT    4    5   19
CONECT    5    6    8   20
CONECT    6    7    7   21
CONECT    8    9   10   22
CONECT    9   23
CONECT   10   11   12   24
CONECT   11   25
CONECT   12   13   14   26
CONECT   13   27
CONECT   14   15   28   29
CONECT   15   30
END

HMDB0062641
     RDKit          3D
Aldehydo-N-acetyl-D-glucosamine
 30 29  0  0  0  0  0  0  0  0999 V2000
    4.6088   -0.5100   -0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2964   -0.6303    0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1626   -1.3567    1.3355 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1581    0.0662   -0.1580 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8458   -0.0672    0.5278 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5758    1.2880    1.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3799    2.1787    0.8370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1790   -0.4656   -0.4757 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3750   -1.6923   -1.0151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5296   -0.8341   -0.0711 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2007   -1.3056   -1.2540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4674    0.1290    0.5248 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6655   -0.6354    0.7556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9308    1.2371   -0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9652    2.1257   -0.7645 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4501   -0.6570    0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7655    0.5014   -0.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7356   -1.3024   -1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2601    0.6633   -0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9995   -0.7384    1.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2784    1.5917    1.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1740    0.2156   -1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0972   -2.4275   -0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5182   -1.7549    0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -0.6048   -1.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2534    0.4630    1.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8275   -1.0905   -0.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7281    1.7882    0.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4853    0.7924   -1.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3635    3.0326   -0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  5 20  1  1
  6 21  1  0
  8 22  1  6
  9 23  1  0
 10 24  1  1
 11 25  1  0
 12 26  1  1
 13 27  1  0
 14 28  1  0
 14 29  1  0
 15 30  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Acetamido-2-deoxy-D-glucose	ChEBI
D-GlcNAc	ChEBI
N-Acetyl-D-glucosamine	ChEBI
N-Acetylchitosamine	ChEBI
N Acetyl D glucosamine	HMDB
2 Acetamido 2 deoxy D glucose	HMDB
2 Acetamido 2 deoxyglucose	HMDB
2-Acetamido-2-deoxyglucose	HMDB
Acetylglucosamine	HMDB

Chemical Formula

C₈H₁₅NO₆

Average Molecular Weight

221.2078

Monoisotopic Molecular Weight

221.089937217

IUPAC Name

N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide

Traditional Name

N acetylglucosamine

CAS Registry Number

Not Available

SMILES

[H]C(=O)[C@H](NC(C)=O)[C@@H](O)[C@H](O)[C@H](O)CO

InChI Identifier

InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6+,7+,8+/m0/s1

InChI Key

MBLBDJOUHNCFQT-LXGUWJNJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Hexoses

Alternative Parents

Substituents

Hexose monosaccharide
Amino saccharide
Beta-hydroxy aldehyde
Acetamide
Carboxamide group
Secondary alcohol
Secondary carboxylic acid amide
Carboxylic acid derivative
Polyol
Aldehyde
Organonitrogen compound
Organic oxide
Alcohol
Organopnictogen compound
Carbonyl group
Organic nitrogen compound
Primary alcohol
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

N-acetylglucosamine (CHEBI:17411 )

Ontology

Not Available

Exogenous (HMDB: HMDB0062641)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	148 g/l	ALOGPS
LogP	-2.10	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2.1	ALOGPS
logP	-3.9	ChemAxon
logS	-0.18	ALOGPS
pKa (Strongest Acidic)	11.56	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	127.09 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	48.45 m³·mol⁻¹	ChemAxon
Polarizability	20.49 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	152.112	31661259
DarkChem	[M-H]-	148.895	31661259
DeepCCS	[M+H]+	156.154	30932474
DeepCCS	[M-H]-	153.796	30932474
DeepCCS	[M-2H]-	188.035	30932474
DeepCCS	[M+Na]+	163.113	30932474
AllCCS	[M+H]+	149.5	32859911
AllCCS	[M+H-H2O]+	146.0	32859911
AllCCS	[M+NH4]+	152.7	32859911
AllCCS	[M+Na]+	153.7	32859911
AllCCS	[M-H]-	144.4	32859911
AllCCS	[M+Na-2H]-	145.2	32859911
AllCCS	[M+HCOO]-	146.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Aldehydo-N-acetyl-D-glucosamine	[H]C(=O)[C@H](NC(C)=O)[C@@H](O)[C@H](O)[C@H](O)CO	3280.7	Standard polar	33892256
Aldehydo-N-acetyl-D-glucosamine	[H]C(=O)[C@H](NC(C)=O)[C@@H](O)[C@H](O)[C@H](O)CO	1808.1	Standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine	[H]C(=O)[C@H](NC(C)=O)[C@@H](O)[C@H](O)[C@H](O)CO	2091.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Aldehydo-N-acetyl-D-glucosamine,1TMS,isomer #1	CC(=O)N[C@@H](C=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](O)CO	1865.8	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,1TMS,isomer #2	CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](O)CO	1873.5	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,1TMS,isomer #3	CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@@H](CO)O[Si](C)(C)C	1869.0	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,1TMS,isomer #4	CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO[Si](C)(C)C	1866.2	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,1TMS,isomer #5	CC(=O)NC(=CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H](O)CO	2066.4	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,1TMS,isomer #6	CC(=O)N([C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)[Si](C)(C)C	1910.0	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,2TMS,isomer #1	CC(=O)N[C@@H](C=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)CO	1943.3	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,2TMS,isomer #10	CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	1935.8	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,2TMS,isomer #11	CC(=O)NC(=CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](CO)O[Si](C)(C)C	2102.7	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,2TMS,isomer #12	CC(=O)N([C@@H](C=O)[C@@H](O)[C@H](O)[C@@H](CO)O[Si](C)(C)C)[Si](C)(C)C	1946.7	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,2TMS,isomer #13	CC(=O)NC(=CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H](O)CO[Si](C)(C)C	2100.0	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,2TMS,isomer #14	CC(=O)N([C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO[Si](C)(C)C)[Si](C)(C)C	1949.7	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,2TMS,isomer #15	CC(=O)N(C(=CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H](O)CO)[Si](C)(C)C	2119.7	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,2TMS,isomer #2	CC(=O)N[C@@H](C=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C	1960.8	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,2TMS,isomer #3	CC(=O)N[C@@H](C=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](O)CO[Si](C)(C)C	1939.1	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,2TMS,isomer #4	CC(=O)NC(=CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](O)CO	2097.2	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,2TMS,isomer #5	CC(=O)N([C@@H](C=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](O)CO)[Si](C)(C)C	1948.1	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,2TMS,isomer #6	CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C	1950.1	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,2TMS,isomer #7	CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C	1947.2	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,2TMS,isomer #8	CC(=O)NC(=CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](O)CO	2112.6	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,2TMS,isomer #9	CC(=O)N([C@@H](C=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](O)CO)[Si](C)(C)C	1953.1	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,3TMS,isomer #1	CC(=O)N[C@@H](C=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C	2033.7	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,3TMS,isomer #10	CC(=O)N(C(=CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](O)CO)[Si](C)(C)C	2114.0	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,3TMS,isomer #11	CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	2003.8	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,3TMS,isomer #12	CC(=O)NC(=CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C	2140.6	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,3TMS,isomer #13	CC(=O)N([C@@H](C=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C)[Si](C)(C)C	2014.5	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,3TMS,isomer #14	CC(=O)NC(=CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C	2142.5	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,3TMS,isomer #15	CC(=O)N([C@@H](C=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C)[Si](C)(C)C	2016.2	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,3TMS,isomer #16	CC(=O)N(C(=CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](O)CO)[Si](C)(C)C	2140.6	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,3TMS,isomer #17	CC(=O)NC(=CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	2132.9	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,3TMS,isomer #18	CC(=O)N([C@@H](C=O)[C@@H](O)[C@H](O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2011.0	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,3TMS,isomer #19	CC(=O)N(C(=CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](CO)O[Si](C)(C)C)[Si](C)(C)C	2140.7	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,3TMS,isomer #2	CC(=O)N[C@@H](C=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C	2029.0	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,3TMS,isomer #20	CC(=O)N(C(=CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H](O)CO[Si](C)(C)C)[Si](C)(C)C	2134.5	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,3TMS,isomer #3	CC(=O)NC(=CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)CO	2155.3	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,3TMS,isomer #4	CC(=O)N([C@@H](C=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)CO)[Si](C)(C)C	2001.5	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,3TMS,isomer #5	CC(=O)N[C@@H](C=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	2018.4	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,3TMS,isomer #6	CC(=O)NC(=CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C	2148.9	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,3TMS,isomer #7	CC(=O)N([C@@H](C=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C)[Si](C)(C)C	2011.2	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,3TMS,isomer #8	CC(=O)NC(=CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](O)CO[Si](C)(C)C	2135.3	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,3TMS,isomer #9	CC(=O)N([C@@H](C=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](O)CO[Si](C)(C)C)[Si](C)(C)C	2012.7	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,4TMS,isomer #1	CC(=O)N[C@@H](C=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	2077.6	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,4TMS,isomer #10	CC(=O)N(C(=CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](O)CO[Si](C)(C)C)[Si](C)(C)C	2159.8	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,4TMS,isomer #11	CC(=O)NC(=CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	2163.9	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,4TMS,isomer #12	CC(=O)N([C@@H](C=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2044.5	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,4TMS,isomer #13	CC(=O)N(C(=CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C)[Si](C)(C)C	2187.2	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,4TMS,isomer #14	CC(=O)N(C(=CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C)[Si](C)(C)C	2187.6	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,4TMS,isomer #15	CC(=O)N(C(=CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2178.0	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,4TMS,isomer #2	CC(=O)NC(=CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C	2198.3	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,4TMS,isomer #3	CC(=O)N([C@@H](C=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C)[Si](C)(C)C	2050.9	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,4TMS,isomer #4	CC(=O)NC(=CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C	2188.5	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,4TMS,isomer #5	CC(=O)N([C@@H](C=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C)[Si](C)(C)C	2047.9	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,4TMS,isomer #6	CC(=O)N(C(=CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)CO)[Si](C)(C)C	2150.9	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,4TMS,isomer #7	CC(=O)NC(=CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	2176.9	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,4TMS,isomer #8	CC(=O)N([C@@H](C=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2043.5	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,4TMS,isomer #9	CC(=O)N(C(=CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C)[Si](C)(C)C	2167.6	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,5TMS,isomer #1	CC(=O)NC(=CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	2191.4	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,5TMS,isomer #1	CC(=O)NC(=CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	2095.5	Standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,5TMS,isomer #1	CC(=O)NC(=CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	2507.1	Standard polar	33892256
Aldehydo-N-acetyl-D-glucosamine,5TMS,isomer #2	CC(=O)N([C@@H](C=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2101.4	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,5TMS,isomer #2	CC(=O)N([C@@H](C=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2131.9	Standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,5TMS,isomer #2	CC(=O)N([C@@H](C=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2125.5	Standard polar	33892256
Aldehydo-N-acetyl-D-glucosamine,5TMS,isomer #3	CC(=O)N(C(=CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C)[Si](C)(C)C	2176.0	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,5TMS,isomer #3	CC(=O)N(C(=CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C)[Si](C)(C)C	2102.6	Standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,5TMS,isomer #3	CC(=O)N(C(=CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C)[Si](C)(C)C	2337.1	Standard polar	33892256
Aldehydo-N-acetyl-D-glucosamine,5TMS,isomer #4	CC(=O)N(C(=CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C)[Si](C)(C)C	2171.4	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,5TMS,isomer #4	CC(=O)N(C(=CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C)[Si](C)(C)C	2108.0	Standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,5TMS,isomer #4	CC(=O)N(C(=CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C)[Si](C)(C)C	2349.3	Standard polar	33892256
Aldehydo-N-acetyl-D-glucosamine,5TMS,isomer #5	CC(=O)N(C(=CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2171.2	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,5TMS,isomer #5	CC(=O)N(C(=CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2106.8	Standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,5TMS,isomer #5	CC(=O)N(C(=CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2375.1	Standard polar	33892256
Aldehydo-N-acetyl-D-glucosamine,5TMS,isomer #6	CC(=O)N(C(=CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2196.8	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,5TMS,isomer #6	CC(=O)N(C(=CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2111.3	Standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,5TMS,isomer #6	CC(=O)N(C(=CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2408.6	Standard polar	33892256
Aldehydo-N-acetyl-D-glucosamine,6TMS,isomer #1	CC(=O)N(C(=CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2219.1	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,6TMS,isomer #1	CC(=O)N(C(=CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2154.9	Standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,6TMS,isomer #1	CC(=O)N(C(=CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2273.0	Standard polar	33892256
Aldehydo-N-acetyl-D-glucosamine,1TBDMS,isomer #1	CC(=O)N[C@@H](C=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)CO	2120.2	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,1TBDMS,isomer #2	CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO	2127.7	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,1TBDMS,isomer #3	CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C	2117.7	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,1TBDMS,isomer #4	CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO[Si](C)(C)C(C)(C)C	2123.2	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,1TBDMS,isomer #5	CC(=O)NC(=CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H](O)CO	2325.1	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,1TBDMS,isomer #6	CC(=O)N([C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)[Si](C)(C)C(C)(C)C	2183.5	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,2TBDMS,isomer #1	CC(=O)N[C@@H](C=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO	2419.2	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,2TBDMS,isomer #10	CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2397.6	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,2TBDMS,isomer #11	CC(=O)NC(=CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C	2563.7	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,2TBDMS,isomer #12	CC(=O)N([C@@H](C=O)[C@@H](O)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2448.3	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,2TBDMS,isomer #13	CC(=O)NC(=CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H](O)CO[Si](C)(C)C(C)(C)C	2575.3	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,2TBDMS,isomer #14	CC(=O)N([C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2447.2	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,2TBDMS,isomer #15	CC(=O)N(C(=CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H](O)CO)[Si](C)(C)C(C)(C)C	2588.8	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,2TBDMS,isomer #2	CC(=O)N[C@@H](C=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C	2429.8	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,2TBDMS,isomer #3	CC(=O)N[C@@H](C=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)CO[Si](C)(C)C(C)(C)C	2410.7	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,2TBDMS,isomer #4	CC(=O)NC(=CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)CO	2561.6	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,2TBDMS,isomer #5	CC(=O)N([C@@H](C=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)CO)[Si](C)(C)C(C)(C)C	2436.2	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,2TBDMS,isomer #6	CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C	2421.6	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,2TBDMS,isomer #7	CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO[Si](C)(C)C(C)(C)C	2413.9	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,2TBDMS,isomer #8	CC(=O)NC(=CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO	2568.8	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,2TBDMS,isomer #9	CC(=O)N([C@@H](C=O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO)[Si](C)(C)C(C)(C)C	2451.0	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,3TBDMS,isomer #1	CC(=O)N[C@@H](C=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C	2695.8	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,3TBDMS,isomer #10	CC(=O)N(C(=CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)CO)[Si](C)(C)C(C)(C)C	2779.6	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,3TBDMS,isomer #11	CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2676.9	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,3TBDMS,isomer #12	CC(=O)NC(=CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C	2803.7	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,3TBDMS,isomer #13	CC(=O)N([C@@H](C=O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2725.6	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,3TBDMS,isomer #14	CC(=O)NC(=CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO[Si](C)(C)C(C)(C)C	2797.7	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,3TBDMS,isomer #15	CC(=O)N([C@@H](C=O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2729.5	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,3TBDMS,isomer #16	CC(=O)N(C(=CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO)[Si](C)(C)C(C)(C)C	2809.6	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,3TBDMS,isomer #17	CC(=O)NC(=CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2790.6	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,3TBDMS,isomer #18	CC(=O)N([C@@H](C=O)[C@@H](O)[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2715.4	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,3TBDMS,isomer #19	CC(=O)N(C(=CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2807.6	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,3TBDMS,isomer #2	CC(=O)N[C@@H](C=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO[Si](C)(C)C(C)(C)C	2695.6	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,3TBDMS,isomer #20	CC(=O)N(C(=CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H](O)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2789.7	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,3TBDMS,isomer #3	CC(=O)NC(=CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO	2805.4	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,3TBDMS,isomer #4	CC(=O)N([C@@H](C=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO)[Si](C)(C)C(C)(C)C	2701.7	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,3TBDMS,isomer #5	CC(=O)N[C@@H](C=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2690.9	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,3TBDMS,isomer #6	CC(=O)NC(=CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C	2813.5	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,3TBDMS,isomer #7	CC(=O)N([C@@H](C=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2710.2	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,3TBDMS,isomer #8	CC(=O)NC(=CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)CO[Si](C)(C)C(C)(C)C	2799.9	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,3TBDMS,isomer #9	CC(=O)N([C@@H](C=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2705.4	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,4TBDMS,isomer #1	CC(=O)N[C@@H](C=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2962.3	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,4TBDMS,isomer #10	CC(=O)N(C(=CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3022.4	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,4TBDMS,isomer #11	CC(=O)NC(=CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3031.9	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,4TBDMS,isomer #12	CC(=O)N([C@@H](C=O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2970.0	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,4TBDMS,isomer #13	CC(=O)N(C(=CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3047.9	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,4TBDMS,isomer #14	CC(=O)N(C(=CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3042.9	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,4TBDMS,isomer #15	CC(=O)N(C(=CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3019.4	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,4TBDMS,isomer #2	CC(=O)NC(=CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C	3049.5	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,4TBDMS,isomer #3	CC(=O)N([C@@H](C=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2929.1	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,4TBDMS,isomer #4	CC(=O)NC(=CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO[Si](C)(C)C(C)(C)C	3045.9	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,4TBDMS,isomer #5	CC(=O)N([C@@H](C=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2938.4	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,4TBDMS,isomer #6	CC(=O)N(C(=CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO)[Si](C)(C)C(C)(C)C	3018.0	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,4TBDMS,isomer #7	CC(=O)NC(=CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3039.3	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,4TBDMS,isomer #8	CC(=O)N([C@@H](C=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2931.5	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,4TBDMS,isomer #9	CC(=O)N(C(=CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3037.9	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,5TBDMS,isomer #1	CC(=O)NC(=CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3274.7	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,5TBDMS,isomer #1	CC(=O)NC(=CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2931.2	Standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,5TBDMS,isomer #1	CC(=O)NC(=CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2909.1	Standard polar	33892256
Aldehydo-N-acetyl-D-glucosamine,5TBDMS,isomer #2	CC(=O)N([C@@H](C=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3173.9	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,5TBDMS,isomer #2	CC(=O)N([C@@H](C=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3012.4	Standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,5TBDMS,isomer #2	CC(=O)N([C@@H](C=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2668.4	Standard polar	33892256
Aldehydo-N-acetyl-D-glucosamine,5TBDMS,isomer #3	CC(=O)N(C(=CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3236.7	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,5TBDMS,isomer #3	CC(=O)N(C(=CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2962.4	Standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,5TBDMS,isomer #3	CC(=O)N(C(=CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2792.8	Standard polar	33892256
Aldehydo-N-acetyl-D-glucosamine,5TBDMS,isomer #4	CC(=O)N(C(=CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3229.3	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,5TBDMS,isomer #4	CC(=O)N(C(=CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2965.9	Standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,5TBDMS,isomer #4	CC(=O)N(C(=CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2812.3	Standard polar	33892256
Aldehydo-N-acetyl-D-glucosamine,5TBDMS,isomer #5	CC(=O)N(C(=CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3224.2	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,5TBDMS,isomer #5	CC(=O)N(C(=CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2968.9	Standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,5TBDMS,isomer #5	CC(=O)N(C(=CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2826.6	Standard polar	33892256
Aldehydo-N-acetyl-D-glucosamine,5TBDMS,isomer #6	CC(=O)N(C(=CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3236.9	Semi standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,5TBDMS,isomer #6	CC(=O)N(C(=CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2965.9	Standard non polar	33892256
Aldehydo-N-acetyl-D-glucosamine,5TBDMS,isomer #6	CC(=O)N(C(=CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2850.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Aldehydo-N-acetyl-D-glucosamine GC-MS (1 MEOX; 5 TMS)	splash10-0pvi-1931000000-fa145dffe949e1d8fc54	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Aldehydo-N-acetyl-D-glucosamine GC-MS (1 MEOX; 4 TMS)	splash10-0lmr-2972000000-0672da151d0105b7b011	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Aldehydo-N-acetyl-D-glucosamine GC-MS (1 MEOX; 5 TMS)	splash10-1000-2941000000-6e4ded528b518089efcb	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aldehydo-N-acetyl-D-glucosamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-9410000000-fde7b53bfdaa0df8ff8e	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aldehydo-N-acetyl-D-glucosamine GC-MS (4 TMS) - 70eV, Positive	splash10-0ki6-4121900000-18b0ee1e133629444984	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aldehydo-N-acetyl-D-glucosamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aldehydo-N-acetyl-D-glucosamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aldehydo-N-acetyl-D-glucosamine 10V, Positive-QTOF	splash10-0fk9-2790000000-c3f61bee76bc8ac4c91a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aldehydo-N-acetyl-D-glucosamine 20V, Positive-QTOF	splash10-0pb9-9400000000-d8b548f3959cb7f090cf	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aldehydo-N-acetyl-D-glucosamine 40V, Positive-QTOF	splash10-0bt9-9200000000-92b84dd993b3d248f4d5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aldehydo-N-acetyl-D-glucosamine 10V, Negative-QTOF	splash10-0c00-4920000000-e3a957b6dba9be60ab8e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aldehydo-N-acetyl-D-glucosamine 20V, Negative-QTOF	splash10-0bt9-9700000000-07eb56e1cdd8e2e22204	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aldehydo-N-acetyl-D-glucosamine 40V, Negative-QTOF	splash10-0a4l-9100000000-1798f1fad925afb90a46	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aldehydo-N-acetyl-D-glucosamine 10V, Negative-QTOF	splash10-0a4i-9620000000-fa26c0d4115499ca9cc6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aldehydo-N-acetyl-D-glucosamine 20V, Negative-QTOF	splash10-0a4i-9300000000-3db8c0b0a16aa039820a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aldehydo-N-acetyl-D-glucosamine 40V, Negative-QTOF	splash10-0a4i-9000000000-d1c22a73a8c0db9cbb37	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aldehydo-N-acetyl-D-glucosamine 10V, Positive-QTOF	splash10-0uk9-0930000000-989d291f15bcfbf9e7ba	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aldehydo-N-acetyl-D-glucosamine 20V, Positive-QTOF	splash10-0h90-9200000000-072a7fc2c3633ff489c8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aldehydo-N-acetyl-D-glucosamine 40V, Positive-QTOF	splash10-03dl-9100000000-35fc16709d9b33d78100	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00141

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

1738118

PDB ID

Not Available

ChEBI ID

17411

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Aldehydo-N-acetyl-D-glucosamine (HMDB0062641)

MOL for HMDB0062641 (Aldehydo-N-acetyl-D-glucosamine)

3D MOL for HMDB0062641 (Aldehydo-N-acetyl-D-glucosamine)

3D SDF for HMDB0062641 (Aldehydo-N-acetyl-D-glucosamine)

3D-SDF for HMDB0062641 (Aldehydo-N-acetyl-D-glucosamine)

PDB for HMDB0062641 (Aldehydo-N-acetyl-D-glucosamine)

3D PDB for HMDB0062641 (Aldehydo-N-acetyl-D-glucosamine)

SMILES for HMDB0062641 (Aldehydo-N-acetyl-D-glucosamine)

INCHI for HMDB0062641 (Aldehydo-N-acetyl-D-glucosamine)

Structure for HMDB0062641 (Aldehydo-N-acetyl-D-glucosamine)

3D Structure for HMDB0062641 (Aldehydo-N-acetyl-D-glucosamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra