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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2021-09-14 15:45:59 UTC

HMDB ID

HMDB0000814

Secondary Accession Numbers

HMDB00814

Metabolite Identification

Common Name

N-Acetylglucosamine 6-sulfate

Description

N-Acetylglucosamine 6-sulfate, also known as (6S)glcnacb or beta-D-glcnac6S, belongs to the class of organic compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group. N-Acetylglucosamine 6-sulfate has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make N-acetylglucosamine 6-sulfate a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on N-Acetylglucosamine 6-sulfate.

Structure

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

HMDB0000814
     RDKit          3D
N-Acetylglucosamine 6-sulfate
 34 34  0  0  0  0  0  0  0  0999 V2000
   -5.1460   -0.7629   -0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294   -0.4676    0.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0293   -0.2626    1.9160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6770   -0.4140    0.0792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294   -0.1331    0.7499 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4245   -1.2384    0.6280 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5287   -1.0581    1.6524 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1493   -1.1882   -0.6182 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9957   -0.1074   -0.8090 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4000   -0.5640   -0.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3311    0.4605   -0.7642 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8848   -0.1163   -0.5085 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.4988    0.5788    0.6923 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8291   -1.5913   -0.2257 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8862    0.1758   -1.8295 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6216    1.1021   -0.0133 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9534    2.2791   -0.7252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8732    1.1374    0.1780 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2037    2.2404    0.9694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0596   -0.5219    0.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2157   -1.8660   -0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1507   -0.2566   -1.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6070   -0.5879   -0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6695    0.0261    1.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8407   -2.2464    0.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1449   -0.4921    2.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9037    0.1751   -1.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5130   -1.0436    0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6338   -1.3499   -1.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    0.3974   -2.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1650    1.1887    0.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8853    2.5645   -0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3147    1.3592   -0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0940    2.5833    0.6851 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  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
  9 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18  5  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  5 24  1  1
  6 25  1  1
  7 26  1  0
  9 27  1  6
 10 28  1  0
 10 29  1  0
 15 30  1  0
 16 31  1  1
 17 32  1  0
 18 33  1  6
 19 34  1  0
M  END


  Mrv1652305231920372D          

 19 19  0  0  1  0            999 V2000
    1.0294   -0.1665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3104   -0.5790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0294    0.6585    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7900   -0.6774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4050   -0.1665    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3104   -1.4003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3104    1.0711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7409    1.0711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8422   -1.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4050    0.6585    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1088   -0.5790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8611   -1.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5423   -0.6358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0066    1.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7409    0.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5659    0.5412    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5659    1.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3910    0.5412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5734   -0.2838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  2  0  0  0  0
  7 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000814

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)N[C@H]1[C@H](O)O[C@H](COS(O)(=O)=O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO9S/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H,14,15,16)/t4-,5-,6-,7-,8-/m1/s1

> <INCHI_KEY>
WJFVEEAIYIOATH-FMDGEEDCSA-N

> <FORMULA>
C8H15NO9S

> <MOLECULAR_WEIGHT>
301.271

> <EXACT_MASS>
301.046751773

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
26.70771966254742

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy}sulfonic acid

> <ALOGPS_LOGP>
-2.02

> <JCHEM_LOGP>
-5.019565876750284

> <ALOGPS_LOGS>
-0.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.45499197738124

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.126693235336444

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4305587974620826

> <JCHEM_POLAR_SURFACE_AREA>
162.62

> <JCHEM_REFRACTIVITY>
57.0165

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.45e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000814
     RDKit          3D
N-Acetylglucosamine 6-sulfate
 34 34  0  0  0  0  0  0  0  0999 V2000
   -5.1460   -0.7629   -0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294   -0.4676    0.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0293   -0.2626    1.9160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6770   -0.4140    0.0792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294   -0.1331    0.7499 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4245   -1.2384    0.6280 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5287   -1.0581    1.6524 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1493   -1.1882   -0.6182 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9957   -0.1074   -0.8090 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4000   -0.5640   -0.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3311    0.4605   -0.7642 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8848   -0.1163   -0.5085 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.4988    0.5788    0.6923 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8291   -1.5913   -0.2257 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8862    0.1758   -1.8295 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6216    1.1021   -0.0133 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9534    2.2791   -0.7252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8732    1.1374    0.1780 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2037    2.2404    0.9694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0596   -0.5219    0.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2157   -1.8660   -0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1507   -0.2566   -1.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6070   -0.5879   -0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6695    0.0261    1.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8407   -2.2464    0.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1449   -0.4921    2.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9037    0.1751   -1.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5130   -1.0436    0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6338   -1.3499   -1.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    0.3974   -2.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1650    1.1887    0.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8853    2.5645   -0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3147    1.3592   -0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0940    2.5833    0.6851 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  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
  9 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18  5  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  5 24  1  1
  6 25  1  1
  7 26  1  0
  9 27  1  6
 10 28  1  0
 10 29  1  0
 15 30  1  0
 16 31  1  1
 17 32  1  0
 18 33  1  6
 19 34  1  0
M  END

HEADER    PROTEIN                                 23-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAY-19         0                                  
HETATM    1  C   UNK     0       1.922  -0.311   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.579  -1.081   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.922   1.229   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       3.341  -1.264   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -0.756  -0.311   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.579  -2.614   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.579   1.999   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       3.250   1.999   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.305  -1.999   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.756   1.229   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.070  -1.081   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.341  -3.532   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.612  -1.187   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.879   1.872   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.250   1.003   0.000  0.00  0.00           O+0
HETATM   16  S   UNK     0      -4.790   1.010   0.000  0.00  0.00           S+0
HETATM   17  O   UNK     0      -4.790   2.543   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -6.330   1.010   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -4.804  -0.530   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1    9                                                       
CONECT    5    2   10   11                                                  
CONECT    6    2                                                            
CONECT    7    3   10                                                       
CONECT    8    3                                                            
CONECT    9    4   12   13                                                  
CONECT   10    5   14    7                                                  
CONECT   11    5                                                            
CONECT   12    9                                                            
CONECT   13    9                                                            
CONECT   14   10   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

COMPND    HMDB0000814
HETATM    1  C1  UNL     1      -5.146  -0.763  -0.083  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.929  -0.468   0.690  1.00  0.00           C  
HETATM    3  O1  UNL     1      -4.029  -0.263   1.916  1.00  0.00           O  
HETATM    4  N1  UNL     1      -2.677  -0.414   0.079  1.00  0.00           N  
HETATM    5  C3  UNL     1      -1.429  -0.133   0.750  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.424  -1.238   0.628  1.00  0.00           C  
HETATM    7  O2  UNL     1       0.529  -1.058   1.652  1.00  0.00           O  
HETATM    8  O3  UNL     1       0.149  -1.188  -0.618  1.00  0.00           O  
HETATM    9  C5  UNL     1       0.996  -0.107  -0.809  1.00  0.00           C  
HETATM   10  C6  UNL     1       2.400  -0.564  -0.593  1.00  0.00           C  
HETATM   11  O4  UNL     1       3.331   0.461  -0.764  1.00  0.00           O  
HETATM   12  S1  UNL     1       4.885  -0.116  -0.509  1.00  0.00           S  
HETATM   13  O5  UNL     1       5.499   0.579   0.692  1.00  0.00           O  
HETATM   14  O6  UNL     1       4.829  -1.591  -0.226  1.00  0.00           O  
HETATM   15  O7  UNL     1       5.886   0.176  -1.829  1.00  0.00           O  
HETATM   16  C7  UNL     1       0.622   1.102  -0.013  1.00  0.00           C  
HETATM   17  O8  UNL     1       0.953   2.279  -0.725  1.00  0.00           O  
HETATM   18  C8  UNL     1      -0.873   1.137   0.178  1.00  0.00           C  
HETATM   19  O9  UNL     1      -1.204   2.240   0.969  1.00  0.00           O  
HETATM   20  H1  UNL     1      -6.060  -0.522   0.492  1.00  0.00           H  
HETATM   21  H2  UNL     1      -5.216  -1.866  -0.303  1.00  0.00           H  
HETATM   22  H3  UNL     1      -5.151  -0.257  -1.075  1.00  0.00           H  
HETATM   23  H4  UNL     1      -2.607  -0.588  -0.950  1.00  0.00           H  
HETATM   24  H5  UNL     1      -1.669   0.026   1.821  1.00  0.00           H  
HETATM   25  H6  UNL     1      -0.841  -2.246   0.779  1.00  0.00           H  
HETATM   26  H7  UNL     1       0.145  -0.492   2.365  1.00  0.00           H  
HETATM   27  H8  UNL     1       0.904   0.175  -1.893  1.00  0.00           H  
HETATM   28  H9  UNL     1       2.513  -1.044   0.409  1.00  0.00           H  
HETATM   29  H10 UNL     1       2.634  -1.350  -1.341  1.00  0.00           H  
HETATM   30  H11 UNL     1       5.340   0.397  -2.639  1.00  0.00           H  
HETATM   31  H12 UNL     1       1.165   1.189   0.953  1.00  0.00           H  
HETATM   32  H13 UNL     1       1.885   2.564  -0.520  1.00  0.00           H  
HETATM   33  H14 UNL     1      -1.315   1.359  -0.837  1.00  0.00           H  
HETATM   34  H15 UNL     1      -2.094   2.583   0.685  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3    3    4
CONECT    4    5   23
CONECT    5    6   18   24
CONECT    6    7    8   25
CONECT    7   26
CONECT    8    9
CONECT    9   10   16   27
CONECT   10   11   28   29
CONECT   11   12
CONECT   12   13   13   14   14
CONECT   12   15
CONECT   15   30
CONECT   16   17   18   31
CONECT   17   32
CONECT   18   19   33
CONECT   19   34
END

HMDB0000814
     RDKit          3D
N-Acetylglucosamine 6-sulfate
 34 34  0  0  0  0  0  0  0  0999 V2000
   -5.1460   -0.7629   -0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294   -0.4676    0.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0293   -0.2626    1.9160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6770   -0.4140    0.0792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294   -0.1331    0.7499 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4245   -1.2384    0.6280 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5287   -1.0581    1.6524 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1493   -1.1882   -0.6182 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9957   -0.1074   -0.8090 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4000   -0.5640   -0.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3311    0.4605   -0.7642 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8848   -0.1163   -0.5085 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.4988    0.5788    0.6923 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8291   -1.5913   -0.2257 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8862    0.1758   -1.8295 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6216    1.1021   -0.0133 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9534    2.2791   -0.7252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8732    1.1374    0.1780 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2037    2.2404    0.9694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0596   -0.5219    0.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2157   -1.8660   -0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1507   -0.2566   -1.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6070   -0.5879   -0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6695    0.0261    1.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8407   -2.2464    0.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1449   -0.4921    2.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9037    0.1751   -1.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5130   -1.0436    0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6338   -1.3499   -1.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    0.3974   -2.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1650    1.1887    0.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8853    2.5645   -0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3147    1.3592   -0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0940    2.5833    0.6851 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  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
  9 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18  5  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  5 24  1  1
  6 25  1  1
  7 26  1  0
  9 27  1  6
 10 28  1  0
 10 29  1  0
 15 30  1  0
 16 31  1  1
 17 32  1  0
 18 33  1  6
 19 34  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(6S)GlcNAcb	ChEBI
(6S)GlcNAcbeta	ChEBI
4[6OSO3]glcnacbeta	ChEBI
6-O-SulfO-N-acetyl-beta-D-glucosamine	ChEBI
beta-D-GlcNAc6S	ChEBI
beta-D-GlcpNAc6S	ChEBI
N-Acetyl-D-glucosamine 6-sulfate	ChEBI
N-Acetylglucosamine 6-sulfic acid	ChEBI
6-O-SulfO-N-acetyl-b-D-glucosamine	Generator
6-O-SulfO-N-acetyl-β-D-glucosamine	Generator
6-O-SulphO-N-acetyl-b-D-glucosamine	Generator
6-O-SulphO-N-acetyl-beta-D-glucosamine	Generator
6-O-SulphO-N-acetyl-β-D-glucosamine	Generator
b-D-GlcNAc6S	Generator
Β-D-glcnac6S	Generator
b-D-GlcpNAc6S	Generator
Β-D-glcpnac6S	Generator
N-Acetyl-D-glucosamine 6-sulfuric acid	Generator
N-Acetyl-D-glucosamine 6-sulphate	Generator
N-Acetyl-D-glucosamine 6-sulphuric acid	Generator
N-Acetylglucosamine 6-sulfuric acid	Generator
N-Acetylglucosamine 6-sulphate	Generator
N-Acetylglucosamine 6-sulphuric acid	Generator
Aga-6-S	HMDB
N-Acetyl-glucosamine 6-(hydrogen sulfate)	HMDB
N-Acetyl-glucosamine 6-(hydrogen sulphate)	HMDB
N-Acetylglucosamine-6-sulfate	HMDB
GlcNAc-6-O-sulfate	HMDB
N-Acetyl-b-D-glucosamine 6-sulfate	HMDB
N-Acetyl-b-D-glucosamine 6-sulfuric acid	HMDB
N-Acetyl-b-D-glucosamine 6-sulphate	HMDB
N-Acetyl-b-D-glucosamine 6-sulphuric acid	HMDB
N-Acetyl-beta-D-glucosamine 6-sulfuric acid	HMDB
N-Acetyl-beta-D-glucosamine 6-sulphate	HMDB
N-Acetyl-beta-D-glucosamine 6-sulphuric acid	HMDB
N-Acetyl-β-D-glucosamine 6-sulfate	HMDB
N-Acetyl-β-D-glucosamine 6-sulfuric acid	HMDB
N-Acetyl-β-D-glucosamine 6-sulphate	HMDB
N-Acetyl-β-D-glucosamine 6-sulphuric acid	HMDB
N-Acetylglucosamine 6-sulfate	ChEBI

Chemical Formula

C₈H₁₅NO₉S

Average Molecular Weight

301.271

Monoisotopic Molecular Weight

301.046751773

IUPAC Name

{[(2R,3S,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy}sulfonic acid

Traditional Name

[(2R,3S,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxysulfonic acid

CAS Registry Number

10356-99-7

SMILES

CC(=O)N[C@H]1[C@H](O)O[C@H](COS(O)(=O)=O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C8H15NO9S/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H,14,15,16)/t4-,5-,6-,7-,8-/m1/s1

InChI Key

WJFVEEAIYIOATH-FMDGEEDCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Acylaminosugars

Alternative Parents

Substituents

Acylaminosugar
N-acyl-alpha-hexosamine
Hexose monosaccharide
Monosaccharide sulfate
Monosaccharide
Oxane
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Acetamide
1,2-diol
Carboxamide group
Hemiacetal
Secondary alcohol
Secondary carboxylic acid amide
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Alcohol
Organic nitrogen compound
Organonitrogen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

glucosamine sulfate (CHEBI:28132 )
amino monosaccharide (CHEBI:28132 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	44.5 g/L	ALOGPS
logP	-2	ALOGPS
logP	-5	ChemAxon
logS	-0.83	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	162.62 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	57.02 m³·mol⁻¹	ChemAxon
Polarizability	26.71 Å³	ChemAxon
Number of Rings	1	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]+	169.787	31661259
DarkChem	[M-H]-	164.62	31661259
AllCCS	[M+H]+	164.572	32859911
AllCCS	[M-H]-	159.219	32859911
DeepCCS	[M+H]+	165.78	30932474
DeepCCS	[M-H]-	163.422	30932474
DeepCCS	[M-2H]-	197.855	30932474
DeepCCS	[M+Na]+	173.649	30932474
AllCCS	[M+H]+	164.6	32859911
AllCCS	[M+H-H2O]+	161.3	32859911
AllCCS	[M+NH4]+	167.6	32859911
AllCCS	[M+Na]+	168.4	32859911
AllCCS	[M-H]-	159.2	32859911
AllCCS	[M+Na-2H]-	159.3	32859911
AllCCS	[M+HCOO]-	159.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.53 minutes	32390414
Predicted by Siyang on May 30, 2022	10.4353 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.85 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	280.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	746.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	260.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	43.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	167.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	64.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	279.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	261.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	702.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	598.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	57.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	911.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	198.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	232.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	536.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	321.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	365.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Acetylglucosamine 6-sulfate	CC(=O)N[C@H]1[C@H](O)O[C@H](COS(O)(=O)=O)[C@@H](O)[C@@H]1O	4570.9	Standard polar	33892256
N-Acetylglucosamine 6-sulfate	CC(=O)N[C@H]1[C@H](O)O[C@H](COS(O)(=O)=O)[C@@H](O)[C@@H]1O	2038.5	Standard non polar	33892256
N-Acetylglucosamine 6-sulfate	CC(=O)N[C@H]1[C@H](O)O[C@H](COS(O)(=O)=O)[C@@H](O)[C@@H]1O	2644.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Acetylglucosamine 6-sulfate,1TMS,isomer #1	CC(=O)N[C@H]1[C@H](O[Si](C)(C)C)O[C@H](COS(=O)(=O)O)[C@@H](O)[C@@H]1O	2298.6	Semi standard non polar	33892256
N-Acetylglucosamine 6-sulfate,1TMS,isomer #2	CC(=O)N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)O)[C@@H](O[Si](C)(C)C)[C@@H]1O	2314.6	Semi standard non polar	33892256
N-Acetylglucosamine 6-sulfate,1TMS,isomer #3	CC(=O)N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)O)[C@@H](O)[C@@H]1O[Si](C)(C)C	2310.6	Semi standard non polar	33892256
N-Acetylglucosamine 6-sulfate,1TMS,isomer #4	CC(=O)N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@@H](O)[C@@H]1O	2371.6	Semi standard non polar	33892256
N-Acetylglucosamine 6-sulfate,1TMS,isomer #5	CC(=O)N([C@H]1[C@H](O)O[C@H](COS(=O)(=O)O)[C@@H](O)[C@@H]1O)[Si](C)(C)C	2376.6	Semi standard non polar	33892256
N-Acetylglucosamine 6-sulfate,2TMS,isomer #1	CC(=O)N[C@H]1[C@H](O[Si](C)(C)C)O[C@H](COS(=O)(=O)O)[C@@H](O[Si](C)(C)C)[C@@H]1O	2336.6	Semi standard non polar	33892256
N-Acetylglucosamine 6-sulfate,2TMS,isomer #10	CC(=O)N([C@H]1[C@H](O)O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@@H](O)[C@@H]1O)[Si](C)(C)C	2422.3	Semi standard non polar	33892256
N-Acetylglucosamine 6-sulfate,2TMS,isomer #2	CC(=O)N[C@H]1[C@H](O[Si](C)(C)C)O[C@H](COS(=O)(=O)O)[C@@H](O)[C@@H]1O[Si](C)(C)C	2343.6	Semi standard non polar	33892256
N-Acetylglucosamine 6-sulfate,2TMS,isomer #3	CC(=O)N[C@H]1[C@H](O[Si](C)(C)C)O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@@H](O)[C@@H]1O	2390.1	Semi standard non polar	33892256
N-Acetylglucosamine 6-sulfate,2TMS,isomer #4	CC(=O)N([C@H]1[C@H](O[Si](C)(C)C)O[C@H](COS(=O)(=O)O)[C@@H](O)[C@@H]1O)[Si](C)(C)C	2363.4	Semi standard non polar	33892256
N-Acetylglucosamine 6-sulfate,2TMS,isomer #5	CC(=O)N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2346.0	Semi standard non polar	33892256
N-Acetylglucosamine 6-sulfate,2TMS,isomer #6	CC(=O)N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2407.7	Semi standard non polar	33892256
N-Acetylglucosamine 6-sulfate,2TMS,isomer #7	CC(=O)N([C@H]1[C@H](O)O[C@H](COS(=O)(=O)O)[C@@H](O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	2382.6	Semi standard non polar	33892256
N-Acetylglucosamine 6-sulfate,2TMS,isomer #8	CC(=O)N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2420.6	Semi standard non polar	33892256
N-Acetylglucosamine 6-sulfate,2TMS,isomer #9	CC(=O)N([C@H]1[C@H](O)O[C@H](COS(=O)(=O)O)[C@@H](O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2390.7	Semi standard non polar	33892256
N-Acetylglucosamine 6-sulfate,3TMS,isomer #1	CC(=O)N[C@H]1[C@H](O[Si](C)(C)C)O[C@H](COS(=O)(=O)O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2399.1	Semi standard non polar	33892256
N-Acetylglucosamine 6-sulfate,3TMS,isomer #10	CC(=O)N([C@H]1[C@H](O)O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2447.5	Semi standard non polar	33892256
N-Acetylglucosamine 6-sulfate,3TMS,isomer #2	CC(=O)N[C@H]1[C@H](O[Si](C)(C)C)O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2422.3	Semi standard non polar	33892256
N-Acetylglucosamine 6-sulfate,3TMS,isomer #3	CC(=O)N([C@H]1[C@H](O[Si](C)(C)C)O[C@H](COS(=O)(=O)O)[C@@H](O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	2405.0	Semi standard non polar	33892256
N-Acetylglucosamine 6-sulfate,3TMS,isomer #4	CC(=O)N[C@H]1[C@H](O[Si](C)(C)C)O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2437.2	Semi standard non polar	33892256
N-Acetylglucosamine 6-sulfate,3TMS,isomer #5	CC(=O)N([C@H]1[C@H](O[Si](C)(C)C)O[C@H](COS(=O)(=O)O)[C@@H](O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2416.9	Semi standard non polar	33892256
N-Acetylglucosamine 6-sulfate,3TMS,isomer #6	CC(=O)N([C@H]1[C@H](O[Si](C)(C)C)O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@@H](O)[C@@H]1O)[Si](C)(C)C	2410.8	Semi standard non polar	33892256
N-Acetylglucosamine 6-sulfate,3TMS,isomer #7	CC(=O)N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2444.3	Semi standard non polar	33892256
N-Acetylglucosamine 6-sulfate,3TMS,isomer #8	CC(=O)N([C@H]1[C@H](O)O[C@H](COS(=O)(=O)O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2422.5	Semi standard non polar	33892256
N-Acetylglucosamine 6-sulfate,3TMS,isomer #9	CC(=O)N([C@H]1[C@H](O)O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	2446.7	Semi standard non polar	33892256
N-Acetylglucosamine 6-sulfate,4TMS,isomer #1	CC(=O)N[C@H]1[C@H](O[Si](C)(C)C)O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2454.3	Semi standard non polar	33892256
N-Acetylglucosamine 6-sulfate,4TMS,isomer #1	CC(=O)N[C@H]1[C@H](O[Si](C)(C)C)O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2963.2	Standard non polar	33892256
N-Acetylglucosamine 6-sulfate,4TMS,isomer #1	CC(=O)N[C@H]1[C@H](O[Si](C)(C)C)O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3240.9	Standard polar	33892256
N-Acetylglucosamine 6-sulfate,4TMS,isomer #2	CC(=O)N([C@H]1[C@H](O[Si](C)(C)C)O[C@H](COS(=O)(=O)O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2457.7	Semi standard non polar	33892256
N-Acetylglucosamine 6-sulfate,4TMS,isomer #2	CC(=O)N([C@H]1[C@H](O[Si](C)(C)C)O[C@H](COS(=O)(=O)O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	3009.1	Standard non polar	33892256
N-Acetylglucosamine 6-sulfate,4TMS,isomer #2	CC(=O)N([C@H]1[C@H](O[Si](C)(C)C)O[C@H](COS(=O)(=O)O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	3229.0	Standard polar	33892256
N-Acetylglucosamine 6-sulfate,4TMS,isomer #3	CC(=O)N([C@H]1[C@H](O[Si](C)(C)C)O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	2461.9	Semi standard non polar	33892256
N-Acetylglucosamine 6-sulfate,4TMS,isomer #3	CC(=O)N([C@H]1[C@H](O[Si](C)(C)C)O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	2994.5	Standard non polar	33892256
N-Acetylglucosamine 6-sulfate,4TMS,isomer #3	CC(=O)N([C@H]1[C@H](O[Si](C)(C)C)O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	3172.6	Standard polar	33892256
N-Acetylglucosamine 6-sulfate,4TMS,isomer #4	CC(=O)N([C@H]1[C@H](O[Si](C)(C)C)O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2486.0	Semi standard non polar	33892256
N-Acetylglucosamine 6-sulfate,4TMS,isomer #4	CC(=O)N([C@H]1[C@H](O[Si](C)(C)C)O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	3002.8	Standard non polar	33892256
N-Acetylglucosamine 6-sulfate,4TMS,isomer #4	CC(=O)N([C@H]1[C@H](O[Si](C)(C)C)O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	3193.3	Standard polar	33892256
N-Acetylglucosamine 6-sulfate,4TMS,isomer #5	CC(=O)N([C@H]1[C@H](O)O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2493.9	Semi standard non polar	33892256
N-Acetylglucosamine 6-sulfate,4TMS,isomer #5	CC(=O)N([C@H]1[C@H](O)O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2994.7	Standard non polar	33892256
N-Acetylglucosamine 6-sulfate,4TMS,isomer #5	CC(=O)N([C@H]1[C@H](O)O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	3178.4	Standard polar	33892256
N-Acetylglucosamine 6-sulfate,5TMS,isomer #1	CC(=O)N([C@H]1[C@H](O[Si](C)(C)C)O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2498.6	Semi standard non polar	33892256
N-Acetylglucosamine 6-sulfate,5TMS,isomer #1	CC(=O)N([C@H]1[C@H](O[Si](C)(C)C)O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	3128.2	Standard non polar	33892256
N-Acetylglucosamine 6-sulfate,5TMS,isomer #1	CC(=O)N([C@H]1[C@H](O[Si](C)(C)C)O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2968.0	Standard polar	33892256
N-Acetylglucosamine 6-sulfate,1TBDMS,isomer #1	CC(=O)N[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](COS(=O)(=O)O)[C@@H](O)[C@@H]1O	2532.1	Semi standard non polar	33892256
N-Acetylglucosamine 6-sulfate,1TBDMS,isomer #2	CC(=O)N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	2561.0	Semi standard non polar	33892256
N-Acetylglucosamine 6-sulfate,1TBDMS,isomer #3	CC(=O)N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	2562.9	Semi standard non polar	33892256
N-Acetylglucosamine 6-sulfate,1TBDMS,isomer #4	CC(=O)N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	2632.6	Semi standard non polar	33892256
N-Acetylglucosamine 6-sulfate,1TBDMS,isomer #5	CC(=O)N([C@H]1[C@H](O)O[C@H](COS(=O)(=O)O)[C@@H](O)[C@@H]1O)[Si](C)(C)C(C)(C)C	2634.0	Semi standard non polar	33892256
N-Acetylglucosamine 6-sulfate,2TBDMS,isomer #1	CC(=O)N[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](COS(=O)(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	2814.1	Semi standard non polar	33892256
N-Acetylglucosamine 6-sulfate,2TBDMS,isomer #10	CC(=O)N([C@H]1[C@H](O)O[C@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O)[Si](C)(C)C(C)(C)C	2879.1	Semi standard non polar	33892256
N-Acetylglucosamine 6-sulfate,2TBDMS,isomer #2	CC(=O)N[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](COS(=O)(=O)O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	2796.4	Semi standard non polar	33892256
N-Acetylglucosamine 6-sulfate,2TBDMS,isomer #3	CC(=O)N[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	2867.1	Semi standard non polar	33892256
N-Acetylglucosamine 6-sulfate,2TBDMS,isomer #4	CC(=O)N([C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](COS(=O)(=O)O)[C@@H](O)[C@@H]1O)[Si](C)(C)C(C)(C)C	2806.6	Semi standard non polar	33892256
N-Acetylglucosamine 6-sulfate,2TBDMS,isomer #5	CC(=O)N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	2815.9	Semi standard non polar	33892256
N-Acetylglucosamine 6-sulfate,2TBDMS,isomer #6	CC(=O)N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	2870.3	Semi standard non polar	33892256
N-Acetylglucosamine 6-sulfate,2TBDMS,isomer #7	CC(=O)N([C@H]1[C@H](O)O[C@H](COS(=O)(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)[Si](C)(C)C(C)(C)C	2835.7	Semi standard non polar	33892256
N-Acetylglucosamine 6-sulfate,2TBDMS,isomer #8	CC(=O)N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	2897.7	Semi standard non polar	33892256
N-Acetylglucosamine 6-sulfate,2TBDMS,isomer #9	CC(=O)N([C@H]1[C@H](O)O[C@H](COS(=O)(=O)O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2842.6	Semi standard non polar	33892256
N-Acetylglucosamine 6-sulfate,3TBDMS,isomer #1	CC(=O)N[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](COS(=O)(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3049.3	Semi standard non polar	33892256
N-Acetylglucosamine 6-sulfate,3TBDMS,isomer #10	CC(=O)N([C@H]1[C@H](O)O[C@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3095.1	Semi standard non polar	33892256
N-Acetylglucosamine 6-sulfate,3TBDMS,isomer #2	CC(=O)N[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3103.0	Semi standard non polar	33892256
N-Acetylglucosamine 6-sulfate,3TBDMS,isomer #3	CC(=O)N([C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](COS(=O)(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)[Si](C)(C)C(C)(C)C	3064.8	Semi standard non polar	33892256
N-Acetylglucosamine 6-sulfate,3TBDMS,isomer #4	CC(=O)N[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3087.1	Semi standard non polar	33892256
N-Acetylglucosamine 6-sulfate,3TBDMS,isomer #5	CC(=O)N([C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](COS(=O)(=O)O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3065.7	Semi standard non polar	33892256
N-Acetylglucosamine 6-sulfate,3TBDMS,isomer #6	CC(=O)N([C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O)[Si](C)(C)C(C)(C)C	3060.6	Semi standard non polar	33892256
N-Acetylglucosamine 6-sulfate,3TBDMS,isomer #7	CC(=O)N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3107.9	Semi standard non polar	33892256
N-Acetylglucosamine 6-sulfate,3TBDMS,isomer #8	CC(=O)N([C@H]1[C@H](O)O[C@H](COS(=O)(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3072.1	Semi standard non polar	33892256
N-Acetylglucosamine 6-sulfate,3TBDMS,isomer #9	CC(=O)N([C@H]1[C@H](O)O[C@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)[Si](C)(C)C(C)(C)C	3093.7	Semi standard non polar	33892256
N-Acetylglucosamine 6-sulfate,4TBDMS,isomer #1	CC(=O)N[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3307.7	Semi standard non polar	33892256
N-Acetylglucosamine 6-sulfate,4TBDMS,isomer #1	CC(=O)N[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4075.0	Standard non polar	33892256
N-Acetylglucosamine 6-sulfate,4TBDMS,isomer #1	CC(=O)N[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3457.0	Standard polar	33892256
N-Acetylglucosamine 6-sulfate,4TBDMS,isomer #2	CC(=O)N([C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](COS(=O)(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3317.6	Semi standard non polar	33892256
N-Acetylglucosamine 6-sulfate,4TBDMS,isomer #2	CC(=O)N([C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](COS(=O)(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4050.1	Standard non polar	33892256
N-Acetylglucosamine 6-sulfate,4TBDMS,isomer #2	CC(=O)N([C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](COS(=O)(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3455.5	Standard polar	33892256
N-Acetylglucosamine 6-sulfate,4TBDMS,isomer #3	CC(=O)N([C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)[Si](C)(C)C(C)(C)C	3304.4	Semi standard non polar	33892256
N-Acetylglucosamine 6-sulfate,4TBDMS,isomer #3	CC(=O)N([C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)[Si](C)(C)C(C)(C)C	4087.1	Standard non polar	33892256
N-Acetylglucosamine 6-sulfate,4TBDMS,isomer #3	CC(=O)N([C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)[Si](C)(C)C(C)(C)C	3399.0	Standard polar	33892256
N-Acetylglucosamine 6-sulfate,4TBDMS,isomer #4	CC(=O)N([C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3306.1	Semi standard non polar	33892256
N-Acetylglucosamine 6-sulfate,4TBDMS,isomer #4	CC(=O)N([C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4095.0	Standard non polar	33892256
N-Acetylglucosamine 6-sulfate,4TBDMS,isomer #4	CC(=O)N([C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3422.9	Standard polar	33892256
N-Acetylglucosamine 6-sulfate,4TBDMS,isomer #5	CC(=O)N([C@H]1[C@H](O)O[C@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3316.3	Semi standard non polar	33892256
N-Acetylglucosamine 6-sulfate,4TBDMS,isomer #5	CC(=O)N([C@H]1[C@H](O)O[C@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4089.1	Standard non polar	33892256
N-Acetylglucosamine 6-sulfate,4TBDMS,isomer #5	CC(=O)N([C@H]1[C@H](O)O[C@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3407.5	Standard polar	33892256
N-Acetylglucosamine 6-sulfate,5TBDMS,isomer #1	CC(=O)N([C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3538.7	Semi standard non polar	33892256
N-Acetylglucosamine 6-sulfate,5TBDMS,isomer #1	CC(=O)N([C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4424.1	Standard non polar	33892256
N-Acetylglucosamine 6-sulfate,5TBDMS,isomer #1	CC(=O)N([C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3336.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylglucosamine 6-sulfate GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-4950000000-13940ac5e468432398b7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylglucosamine 6-sulfate GC-MS (3 TMS) - 70eV, Positive	splash10-0uk9-9642360000-0556f57524c6e051ccce	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylglucosamine 6-sulfate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylglucosamine 6-sulfate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylglucosamine 6-sulfate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylglucosamine 6-sulfate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylglucosamine 6-sulfate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylglucosamine 6-sulfate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylglucosamine 6-sulfate GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylglucosamine 6-sulfate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylglucosamine 6-sulfate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylglucosamine 6-sulfate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylglucosamine 6-sulfate GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylglucosamine 6-sulfate GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylglucosamine 6-sulfate GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylglucosamine 6-sulfate GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylglucosamine 6-sulfate GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylglucosamine 6-sulfate GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylglucosamine 6-sulfate GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylglucosamine 6-sulfate GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylglucosamine 6-sulfate GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylglucosamine 6-sulfate GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylglucosamine 6-sulfate GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylglucosamine 6-sulfate GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylglucosamine 6-sulfate GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-06	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Acetylglucosamine 6-sulfate 40V, Positive-QTOF	splash10-05mo-9000000000-817a28ce988569235755	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Acetylglucosamine 6-sulfate 10V, Positive-QTOF	splash10-01vo-9340000000-504c36bfe143b4a7f463	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Acetylglucosamine 6-sulfate 20V, Positive-QTOF	splash10-0229-9100000000-264590e50946f7a0d359	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylglucosamine 6-sulfate 10V, Positive-QTOF	splash10-0zfr-0195000000-af51c028ca94369e7900	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylglucosamine 6-sulfate 20V, Positive-QTOF	splash10-0w29-2490000000-08e64b3e000c397dda1d	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylglucosamine 6-sulfate 40V, Positive-QTOF	splash10-00di-5900000000-3f03e4ada13ce3606f78	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylglucosamine 6-sulfate 10V, Negative-QTOF	splash10-0uxr-1931000000-1fbdf0a6dbb5c47e4eff	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylglucosamine 6-sulfate 20V, Negative-QTOF	splash10-0pc1-9650000000-3e144b064fa9aab04903	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylglucosamine 6-sulfate 40V, Negative-QTOF	splash10-0a4i-9200000000-fc434687f458b9ffe5c0	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylglucosamine 6-sulfate 10V, Positive-QTOF	splash10-0udi-0059000000-051383097e9025ca37c9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylglucosamine 6-sulfate 20V, Positive-QTOF	splash10-0udi-3941000000-a84f1b793e2c4952e0a8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylglucosamine 6-sulfate 40V, Positive-QTOF	splash10-0089-9300000000-0de82fc7fb25dbc826ff	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylglucosamine 6-sulfate 10V, Negative-QTOF	splash10-0udi-1779000000-9a99656e709794566a74	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylglucosamine 6-sulfate 20V, Negative-QTOF	splash10-0002-9352000000-d2641968250788de1913	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylglucosamine 6-sulfate 40V, Negative-QTOF	splash10-0002-9100000000-6969d41c96331cb033e6	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected and Quantified	8031.0 umol/mmol creatinine	Adult (>18 years old)	Both	Mucopolysaccharidosis type IIID	6435628	details

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022261

KNApSAcK ID

Not Available

Chemspider ID

389219

KEGG Compound ID

C04132

BioCyc ID

CPD-13665

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

5778

PubChem Compound

440235

PDB ID

Not Available

ChEBI ID

28132

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Saito, Tomoo; Noguchi, Junzo; Komatsu, Kiroku. The esterification of carbohydrates in concentrated sul-furic acid. III. The synthesis of 2-amino-2-deoxy-D-glucose O-sulfate, 2-acetamido-2-deoxy-D-glucose-6-sulfate and its calcium and barium salts. Nippon Kagaku Zasshi (1961), 82 472-4.

Material Safety Data Sheet (MSDS)

Not Available

General References

Freeman C, Hopwood JJ: Sanfilippo D syndrome: estimation of N-acetylglucosamine-6-sulfatase activity with a radiolabeled monosulfated disaccharide substrate. Anal Biochem. 1989 Feb 1;176(2):244-8. [PubMed:2500866 ]
Chambers WH, Oeltmann TN: The effects of hexose 6-O-sulfate esters on human natural killer cell lytic function. J Immunol. 1986 Sep 1;137(5):1469-74. [PubMed:3462244 ]
Hopwood JJ, Elliott H: N-acetylglucosamine 6-sulfate residues in keratan sulfate and heparan sulfate are desulfated by the same enzyme. Biochem Int. 1983 Feb;6(2):141-8. [PubMed:6236815 ]
Fuchs W, Beck M, Kresse H: Intralysosomal formation and metabolic fate of N-acetylglucosamine 6-sulfate from keratan sulfate. Eur J Biochem. 1985 Sep 16;151(3):551-6. [PubMed:3161730 ]
Basner R, Kresse H, von Figura K: N-Acetylglucosamine-6-sulfate sulfatase from human urine. J Biol Chem. 1979 Feb 25;254(4):1151-8. [PubMed:762121 ]
Spiro RG, Bhoyroo VD: Occurrence of sulfate in the asparagine-linked complex carbohydrate units of thyroglobulin. Identification and localization of galactose 3-sulfate and N-acetylglucosamine 6-sulfate residues in the human and calf proteins. J Biol Chem. 1988 Oct 5;263(28):14351-8. [PubMed:3170547 ]
Slomiany BL, Murty VL, Piotrowski J, Grabska M, Slomiany A: Glycosulfatase activity of H. pylori toward human gastric mucin: effect of sucralfate. Am J Gastroenterol. 1992 Sep;87(9):1132-7. [PubMed:1381553 ]
Hopwood JJ, Elliott H: Isolation and characterization of N-acetylglucosamine 6-sulfate from the urine of a patient with Sanfilippo type D syndrome and its occurrence in normal urine. Biochem Int. 1983 Jun;6(6):831-6. [PubMed:6435628 ]

Showing metabocard for N-Acetylglucosamine 6-sulfate (HMDB0000814)

MOL for HMDB0000814 (N-Acetylglucosamine 6-sulfate)

3D MOL for HMDB0000814 (N-Acetylglucosamine 6-sulfate)

3D SDF for HMDB0000814 (N-Acetylglucosamine 6-sulfate)

3D-SDF for HMDB0000814 (N-Acetylglucosamine 6-sulfate)

PDB for HMDB0000814 (N-Acetylglucosamine 6-sulfate)

3D PDB for HMDB0000814 (N-Acetylglucosamine 6-sulfate)

SMILES for HMDB0000814 (N-Acetylglucosamine 6-sulfate)

INCHI for HMDB0000814 (N-Acetylglucosamine 6-sulfate)

Structure for HMDB0000814 (N-Acetylglucosamine 6-sulfate)

3D Structure for HMDB0000814 (N-Acetylglucosamine 6-sulfate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra