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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2021-09-14 15:18:10 UTC

HMDB ID

HMDB0000592

Secondary Accession Numbers

HMDB00592

Metabolite Identification

Common Name

Glucosamine 6-sulfate

Description

Glucosamine 6-sulfate is a naturally occurring compound present in many of the body's tissues, and belongs to a class of compounds known as glycosaminoglycans (GAGs). Glucosamine 6-sulfate is being used in the treatment of arthritis. Glucosamine for arthritis products is usually formulated as the hydrochloride salt or glucosamine sulfate and often combined with chondroitin sulphate. It is notable that while both the hydrochloride salt and glucosamine sulfate are used in pharmaceutical preparations, glucosamine sulfate is thought to have a higher biological activity due to the presence of the sulfate. It should also be noted that there is a large cost difference between the two salts, with the hydrochloride salt being significantly less expensive. (PMID: 15925239 ).

Structure

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

HMDB0000592
     RDKit          3D
Glucosamine 6-sulfate
 29 29  0  0  0  0  0  0  0  0999 V2000
   -2.5123    0.9920   -0.7273 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3110   -0.1067    0.1976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5888   -1.2075   -0.5487 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3098   -2.2080    0.3954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4423   -0.8079   -1.1384 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0630    0.4154   -0.9068 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5835    0.2412   -0.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8043   -0.9234   -0.1878 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3762   -1.1351    0.3002 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.2062   -1.5471   -0.8917 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3897   -2.3024    1.2636 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0349    0.2137    1.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2697    1.1124    0.3586 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8480    2.3773    0.1588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2759    0.3563    1.2205 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5760   -0.7063    1.7725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6776    0.6882   -1.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2204    1.6558   -0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2336   -0.4644    0.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3040   -1.6863   -1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1399   -2.4609    0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2165    1.0921   -1.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872    1.1249   -0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8902    0.1238   -1.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5895    0.6759    0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6046    1.2996    1.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5407    2.8116   -0.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7529    0.9992    1.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4099   -0.6235    2.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
  6 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15  2  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  1
  3 20  1  6
  4 21  1  0
  6 22  1  6
  7 23  1  0
  7 24  1  0
 12 25  1  0
 13 26  1  1
 14 27  1  0
 15 28  1  1
 16 29  1  0
M  END


  Mrv1652305271900132D          

 16 16  0  0  1  0            999 V2000
   23.7357  -12.2258    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.7357   -9.7507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5922  -10.1632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5922   -8.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4501   -8.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7357  -11.4008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7357  -13.0508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5607  -12.2258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9107  -12.2258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0212   -7.6882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3067   -8.9257    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.3067   -9.7507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0212   -8.5132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.0212  -10.1632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.7357   -8.9257    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0212  -10.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  2  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
 12  3  1  1  0  0  0
 11  4  1  6  0  0  0
 15  5  1  6  0  0  0
  6 16  1  0  0  0  0
 13 10  1  1  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0000592

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO8S/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H,11,12,13)/t2-,3-,4-,5-,6-/m1/s1

> <INCHI_KEY>
MTDHILKWIRSIHB-QZABAPFNSA-N

> <FORMULA>
C6H13NO8S

> <MOLECULAR_WEIGHT>
259.234

> <EXACT_MASS>
259.036187087

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
22.375918668402807

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.30

> <JCHEM_LOGP>
-3.9939593449410413

> <ALOGPS_LOGS>
-0.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.727468589260997

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8795458232818172

> <JCHEM_PKA_STRONGEST_BASIC>
8.229727115001346

> <JCHEM_POLAR_SURFACE_AREA>
159.54000000000002

> <JCHEM_REFRACTIVITY>
47.57270000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glucosamine 6-sulfate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000592
     RDKit          3D
Glucosamine 6-sulfate
 29 29  0  0  0  0  0  0  0  0999 V2000
   -2.5123    0.9920   -0.7273 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3110   -0.1067    0.1976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5888   -1.2075   -0.5487 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3098   -2.2080    0.3954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4423   -0.8079   -1.1384 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0630    0.4154   -0.9068 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5835    0.2412   -0.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8043   -0.9234   -0.1878 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3762   -1.1351    0.3002 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.2062   -1.5471   -0.8917 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3897   -2.3024    1.2636 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0349    0.2137    1.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2697    1.1124    0.3586 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8480    2.3773    0.1588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2759    0.3563    1.2205 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5760   -0.7063    1.7725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6776    0.6882   -1.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2204    1.6558   -0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2336   -0.4644    0.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3040   -1.6863   -1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1399   -2.4609    0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2165    1.0921   -1.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872    1.1249   -0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8902    0.1238   -1.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5895    0.6759    0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6046    1.2996    1.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5407    2.8116   -0.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7529    0.9992    1.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4099   -0.6235    2.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
  6 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15  2  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  1
  3 20  1  6
  4 21  1  0
  6 22  1  6
  7 23  1  0
  7 24  1  0
 12 25  1  0
 13 26  1  1
 14 27  1  0
 15 28  1  1
 16 29  1  0
M  END

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  S   UNK     0      44.307 -22.821   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0      44.307 -18.201   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      40.305 -18.971   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      40.305 -15.891   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      45.640 -15.891   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      44.307 -21.281   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      44.307 -24.361   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      45.847 -22.821   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      42.767 -22.821   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      42.973 -14.351   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      41.639 -16.661   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      41.639 -18.201   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      42.973 -15.891   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      42.973 -18.971   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      44.307 -16.661   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      42.973 -20.511   0.000  0.00  0.00           C+0
CONECT    1    6    7    8    9                                             
CONECT    2   14   15                                                       
CONECT    3   12                                                            
CONECT    4   11                                                            
CONECT    5   15                                                            
CONECT    6    1   16                                                       
CONECT    7    1                                                            
CONECT    8    1                                                            
CONECT    9    1                                                            
CONECT   10   13                                                            
CONECT   11    4   12   13                                                  
CONECT   12    3   11   14                                                  
CONECT   13   10   11   15                                                  
CONECT   14    2   12   16                                                  
CONECT   15    2    5   13                                                  
CONECT   16    6   14                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0000592
HETATM    1  N1  UNL     1      -2.512   0.992  -0.727  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.311  -0.107   0.198  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.589  -1.207  -0.549  1.00  0.00           C  
HETATM    4  O1  UNL     1      -1.310  -2.208   0.395  1.00  0.00           O  
HETATM    5  O2  UNL     1      -0.442  -0.808  -1.138  1.00  0.00           O  
HETATM    6  C3  UNL     1       0.063   0.415  -0.907  1.00  0.00           C  
HETATM    7  C4  UNL     1       1.583   0.241  -0.907  1.00  0.00           C  
HETATM    8  O3  UNL     1       1.804  -0.923  -0.188  1.00  0.00           O  
HETATM    9  S1  UNL     1       3.376  -1.135   0.300  1.00  0.00           S  
HETATM   10  O4  UNL     1       4.206  -1.547  -0.892  1.00  0.00           O  
HETATM   11  O5  UNL     1       3.390  -2.302   1.264  1.00  0.00           O  
HETATM   12  O6  UNL     1       4.035   0.214   1.028  1.00  0.00           O  
HETATM   13  C5  UNL     1      -0.270   1.112   0.359  1.00  0.00           C  
HETATM   14  O7  UNL     1      -0.848   2.377   0.159  1.00  0.00           O  
HETATM   15  C6  UNL     1      -1.276   0.356   1.221  1.00  0.00           C  
HETATM   16  O8  UNL     1      -0.576  -0.706   1.773  1.00  0.00           O  
HETATM   17  H1  UNL     1      -2.678   0.688  -1.705  1.00  0.00           H  
HETATM   18  H2  UNL     1      -3.220   1.656  -0.375  1.00  0.00           H  
HETATM   19  H3  UNL     1      -3.234  -0.464   0.663  1.00  0.00           H  
HETATM   20  H4  UNL     1      -2.304  -1.686  -1.264  1.00  0.00           H  
HETATM   21  H5  UNL     1      -2.140  -2.461   0.892  1.00  0.00           H  
HETATM   22  H6  UNL     1      -0.217   1.092  -1.753  1.00  0.00           H  
HETATM   23  H7  UNL     1       2.087   1.125  -0.497  1.00  0.00           H  
HETATM   24  H8  UNL     1       1.890   0.124  -1.970  1.00  0.00           H  
HETATM   25  H9  UNL     1       4.589   0.676   0.359  1.00  0.00           H  
HETATM   26  H10 UNL     1       0.605   1.300   1.031  1.00  0.00           H  
HETATM   27  H11 UNL     1      -0.541   2.812  -0.664  1.00  0.00           H  
HETATM   28  H12 UNL     1      -1.753   0.999   1.968  1.00  0.00           H  
HETATM   29  H13 UNL     1      -0.410  -0.623   2.735  1.00  0.00           H  
CONECT    1    2   17   18
CONECT    2    3   15   19
CONECT    3    4    5   20
CONECT    4   21
CONECT    5    6
CONECT    6    7   13   22
CONECT    7    8   23   24
CONECT    8    9
CONECT    9   10   10   11   11
CONECT    9   12
CONECT   12   25
CONECT   13   14   15   26
CONECT   14   27
CONECT   15   16   28
CONECT   16   29
END

HMDB0000592
     RDKit          3D
Glucosamine 6-sulfate
 29 29  0  0  0  0  0  0  0  0999 V2000
   -2.5123    0.9920   -0.7273 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3110   -0.1067    0.1976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5888   -1.2075   -0.5487 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3098   -2.2080    0.3954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4423   -0.8079   -1.1384 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0630    0.4154   -0.9068 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5835    0.2412   -0.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8043   -0.9234   -0.1878 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3762   -1.1351    0.3002 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.2062   -1.5471   -0.8917 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3897   -2.3024    1.2636 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0349    0.2137    1.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2697    1.1124    0.3586 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8480    2.3773    0.1588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2759    0.3563    1.2205 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5760   -0.7063    1.7725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6776    0.6882   -1.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2204    1.6558   -0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2336   -0.4644    0.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3040   -1.6863   -1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1399   -2.4609    0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2165    1.0921   -1.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872    1.1249   -0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8902    0.1238   -1.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5895    0.6759    0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6046    1.2996    1.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5407    2.8116   -0.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7529    0.9992    1.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4099   -0.6235    2.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
  6 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15  2  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  1
  3 20  1  6
  4 21  1  0
  6 22  1  6
  7 23  1  0
  7 24  1  0
 12 25  1  0
 13 26  1  1
 14 27  1  0
 15 28  1  1
 16 29  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Amino-2-deoxy-beta-D-glucopyranose 6-sulfate	ChEBI
2-Amino-2-deoxy-D-glucose 6-sulfate	ChEBI
2-Amino-2-deoxy-D-glucose 6-sulphate	ChEBI
6-O-SulfO-beta-D-glucosamine	ChEBI
beta-D-Glucosamine 6-O-sulfate	ChEBI
D-Glucosamine-6-sulfate	ChEBI
D-Glucosamine-6-sulphate	ChEBI
GLCN-6S	ChEBI
Glucosamine 6-O-sulfate	ChEBI
Glucosamine 6-O-sulphate	ChEBI
Glucosamine 6-sulphate	ChEBI
2-Amino-2-deoxy-b-D-glucopyranose 6-sulfate	Generator
2-Amino-2-deoxy-b-D-glucopyranose 6-sulfuric acid	Generator
2-Amino-2-deoxy-b-D-glucopyranose 6-sulphate	Generator
2-Amino-2-deoxy-b-D-glucopyranose 6-sulphuric acid	Generator
2-Amino-2-deoxy-beta-D-glucopyranose 6-sulfuric acid	Generator
2-Amino-2-deoxy-beta-D-glucopyranose 6-sulphate	Generator
2-Amino-2-deoxy-beta-D-glucopyranose 6-sulphuric acid	Generator
2-Amino-2-deoxy-β-D-glucopyranose 6-sulfate	Generator
2-Amino-2-deoxy-β-D-glucopyranose 6-sulfuric acid	Generator
2-Amino-2-deoxy-β-D-glucopyranose 6-sulphate	Generator
2-Amino-2-deoxy-β-D-glucopyranose 6-sulphuric acid	Generator
2-Amino-2-deoxy-D-glucose 6-sulfuric acid	Generator
2-Amino-2-deoxy-D-glucose 6-sulphuric acid	Generator
6-O-SulfO-b-D-glucosamine	Generator
6-O-SulfO-β-D-glucosamine	Generator
6-O-SulphO-b-D-glucosamine	Generator
6-O-SulphO-beta-D-glucosamine	Generator
6-O-SulphO-β-D-glucosamine	Generator
b-D-Glucosamine 6-O-sulfate	Generator
b-D-Glucosamine 6-O-sulfuric acid	Generator
b-D-Glucosamine 6-O-sulphate	Generator
b-D-Glucosamine 6-O-sulphuric acid	Generator
beta-D-Glucosamine 6-O-sulfuric acid	Generator
beta-D-Glucosamine 6-O-sulphate	Generator
beta-D-Glucosamine 6-O-sulphuric acid	Generator
Β-D-glucosamine 6-O-sulfate	Generator
Β-D-glucosamine 6-O-sulfuric acid	Generator
Β-D-glucosamine 6-O-sulphate	Generator
Β-D-glucosamine 6-O-sulphuric acid	Generator
D-Glucosamine-6-sulfuric acid	Generator
D-Glucosamine-6-sulphuric acid	Generator
Glucosamine 6-O-sulfuric acid	Generator
Glucosamine 6-O-sulphuric acid	Generator
Glucosamine 6-sulfuric acid	Generator
Glucosamine 6-sulphuric acid	Generator
b-D-Glucosamine 6-sulfate	HMDB
b-D-Glucosamine 6-sulfuric acid	HMDB
b-D-Glucosamine 6-sulphate	HMDB
b-D-Glucosamine 6-sulphuric acid	HMDB
beta-D-Glucosamine 6-sulfuric acid	HMDB
beta-D-Glucosamine 6-sulphate	HMDB
beta-D-Glucosamine 6-sulphuric acid	HMDB
Β-D-glucosamine 6-sulfate	HMDB
Β-D-glucosamine 6-sulfuric acid	HMDB
Β-D-glucosamine 6-sulphate	HMDB
Β-D-glucosamine 6-sulphuric acid	HMDB
Glucosamine 6-sulfate	Generator

Chemical Formula

C₆H₁₃NO₈S

Average Molecular Weight

259.234

Monoisotopic Molecular Weight

259.036187087

IUPAC Name

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

Traditional Name

glucosamine 6-sulfate

CAS Registry Number

91674-26-9

SMILES

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

InChI Identifier

InChI=1S/C6H13NO8S/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H,11,12,13)/t2-,3-,4-,5-,6-/m1/s1

InChI Key

MTDHILKWIRSIHB-QZABAPFNSA-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
Monosaccharide sulfate
Amino saccharide
Oxane
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Organic sulfuric acid or derivatives
Hemiacetal
1,2-diol
Secondary alcohol
1,2-aminoalcohol
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Organonitrogen compound
Primary amine
Primary aliphatic amine
Organic nitrogen compound
Alcohol
Amine
Organopnictogen compound
Organic oxide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

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	129 g/L	ALOGPS
logP	-2.3	ALOGPS
logP	-4	ChemAxon
logS	-0.3	ALOGPS
pKa (Strongest Acidic)	-1.9	ChemAxon
pKa (Strongest Basic)	8.23	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	159.54 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	47.57 m³·mol⁻¹	ChemAxon
Polarizability	22.38 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]+	153.817	31661259
DarkChem	[M-H]-	149.539	31661259
AllCCS	[M+H]+	156.253	32859911
AllCCS	[M-H]-	146.713	32859911
DeepCCS	[M+H]+	157.672	30932474
DeepCCS	[M-H]-	155.285	30932474
DeepCCS	[M-2H]-	189.892	30932474
DeepCCS	[M+Na]+	164.835	30932474
AllCCS	[M+H]+	156.3	32859911
AllCCS	[M+H-H2O]+	152.6	32859911
AllCCS	[M+NH4]+	159.6	32859911
AllCCS	[M+Na]+	160.6	32859911
AllCCS	[M-H]-	146.7	32859911
AllCCS	[M+Na-2H]-	147.0	32859911
AllCCS	[M+HCOO]-	147.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glucosamine 6-sulfate	N[C@H]1[C@H](O)O[C@H](COS(O)(=O)=O)[C@@H](O)[C@@H]1O	3626.2	Standard polar	33892256
Glucosamine 6-sulfate	N[C@H]1[C@H](O)O[C@H](COS(O)(=O)=O)[C@@H](O)[C@@H]1O	2151.7	Standard non polar	33892256
Glucosamine 6-sulfate	N[C@H]1[C@H](O)O[C@H](COS(O)(=O)=O)[C@@H](O)[C@@H]1O	2291.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glucosamine 6-sulfate,1TMS,isomer #1	C[Si](C)(C)O[C@@H]1O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1N	2219.3	Semi standard non polar	33892256
Glucosamine 6-sulfate,1TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@@H](COS(=O)(=O)O)O[C@@H](O)[C@H](N)[C@H]1O	2213.9	Semi standard non polar	33892256
Glucosamine 6-sulfate,1TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](N)[C@H](O)O[C@H](COS(=O)(=O)O)[C@H]1O	2212.6	Semi standard non polar	33892256
Glucosamine 6-sulfate,1TMS,isomer #4	C[Si](C)(C)OS(=O)(=O)OC[C@H]1O[C@@H](O)[C@H](N)[C@@H](O)[C@@H]1O	2305.8	Semi standard non polar	33892256
Glucosamine 6-sulfate,1TMS,isomer #5	C[Si](C)(C)N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)O)[C@@H](O)[C@@H]1O	2272.1	Semi standard non polar	33892256
Glucosamine 6-sulfate,2TMS,isomer #1	C[Si](C)(C)O[C@@H]1O[C@H](COS(=O)(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1N	2218.2	Semi standard non polar	33892256
Glucosamine 6-sulfate,2TMS,isomer #10	C[Si](C)(C)N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@@H](O)[C@@H]1O	2334.7	Semi standard non polar	33892256
Glucosamine 6-sulfate,2TMS,isomer #11	C[Si](C)(C)N([C@H]1[C@H](O)O[C@H](COS(=O)(=O)O)[C@@H](O)[C@@H]1O)[Si](C)(C)C	2376.1	Semi standard non polar	33892256
Glucosamine 6-sulfate,2TMS,isomer #2	C[Si](C)(C)O[C@@H]1O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1N	2219.4	Semi standard non polar	33892256
Glucosamine 6-sulfate,2TMS,isomer #3	C[Si](C)(C)O[C@@H]1O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1N	2297.2	Semi standard non polar	33892256
Glucosamine 6-sulfate,2TMS,isomer #4	C[Si](C)(C)N[C@H]1[C@H](O[Si](C)(C)C)O[C@H](COS(=O)(=O)O)[C@@H](O)[C@@H]1O	2239.0	Semi standard non polar	33892256
Glucosamine 6-sulfate,2TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@@H](COS(=O)(=O)O)O[C@@H](O)[C@H](N)[C@H]1O[Si](C)(C)C	2221.6	Semi standard non polar	33892256
Glucosamine 6-sulfate,2TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@@H](COS(=O)(=O)O[Si](C)(C)C)O[C@@H](O)[C@H](N)[C@H]1O	2319.0	Semi standard non polar	33892256
Glucosamine 6-sulfate,2TMS,isomer #7	C[Si](C)(C)N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)O)[C@@H](O[Si](C)(C)C)[C@@H]1O	2256.0	Semi standard non polar	33892256
Glucosamine 6-sulfate,2TMS,isomer #8	C[Si](C)(C)O[C@@H]1[C@@H](N)[C@H](O)O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@H]1O	2310.9	Semi standard non polar	33892256
Glucosamine 6-sulfate,2TMS,isomer #9	C[Si](C)(C)N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)O)[C@@H](O)[C@@H]1O[Si](C)(C)C	2246.3	Semi standard non polar	33892256
Glucosamine 6-sulfate,3TMS,isomer #1	C[Si](C)(C)O[C@@H]1O[C@H](COS(=O)(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1N	2255.2	Semi standard non polar	33892256
Glucosamine 6-sulfate,3TMS,isomer #10	C[Si](C)(C)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	2330.4	Semi standard non polar	33892256
Glucosamine 6-sulfate,3TMS,isomer #11	C[Si](C)(C)O[C@@H]1[C@@H](COS(=O)(=O)O)O[C@@H](O)[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H]1O	2383.8	Semi standard non polar	33892256
Glucosamine 6-sulfate,3TMS,isomer #12	C[Si](C)(C)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	2331.3	Semi standard non polar	33892256
Glucosamine 6-sulfate,3TMS,isomer #13	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](COS(=O)(=O)O)O[C@@H](O)[C@@H]1N([Si](C)(C)C)[Si](C)(C)C	2383.0	Semi standard non polar	33892256
Glucosamine 6-sulfate,3TMS,isomer #14	C[Si](C)(C)OS(=O)(=O)OC[C@H]1O[C@@H](O)[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@@H](O)[C@@H]1O	2457.5	Semi standard non polar	33892256
Glucosamine 6-sulfate,3TMS,isomer #2	C[Si](C)(C)O[C@@H]1O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1N	2280.5	Semi standard non polar	33892256
Glucosamine 6-sulfate,3TMS,isomer #3	C[Si](C)(C)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	2267.3	Semi standard non polar	33892256
Glucosamine 6-sulfate,3TMS,isomer #4	C[Si](C)(C)O[C@@H]1O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1N	2311.5	Semi standard non polar	33892256
Glucosamine 6-sulfate,3TMS,isomer #5	C[Si](C)(C)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	2278.8	Semi standard non polar	33892256
Glucosamine 6-sulfate,3TMS,isomer #6	C[Si](C)(C)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	2296.9	Semi standard non polar	33892256
Glucosamine 6-sulfate,3TMS,isomer #7	C[Si](C)(C)O[C@@H]1O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1N([Si](C)(C)C)[Si](C)(C)C	2371.4	Semi standard non polar	33892256
Glucosamine 6-sulfate,3TMS,isomer #8	C[Si](C)(C)O[C@@H]1[C@@H](COS(=O)(=O)O[Si](C)(C)C)O[C@@H](O)[C@H](N)[C@H]1O[Si](C)(C)C	2298.9	Semi standard non polar	33892256
Glucosamine 6-sulfate,3TMS,isomer #9	C[Si](C)(C)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	2273.9	Semi standard non polar	33892256
Glucosamine 6-sulfate,4TMS,isomer #1	C[Si](C)(C)O[C@@H]1O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1N	2319.9	Semi standard non polar	33892256
Glucosamine 6-sulfate,4TMS,isomer #1	C[Si](C)(C)O[C@@H]1O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1N	2761.1	Standard non polar	33892256
Glucosamine 6-sulfate,4TMS,isomer #1	C[Si](C)(C)O[C@@H]1O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1N	3466.1	Standard polar	33892256
Glucosamine 6-sulfate,4TMS,isomer #10	C[Si](C)(C)O[C@@H]1[C@@H](COS(=O)(=O)O[Si](C)(C)C)O[C@@H](O)[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H]1O	2447.7	Semi standard non polar	33892256
Glucosamine 6-sulfate,4TMS,isomer #10	C[Si](C)(C)O[C@@H]1[C@@H](COS(=O)(=O)O[Si](C)(C)C)O[C@@H](O)[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H]1O	2832.2	Standard non polar	33892256
Glucosamine 6-sulfate,4TMS,isomer #10	C[Si](C)(C)O[C@@H]1[C@@H](COS(=O)(=O)O[Si](C)(C)C)O[C@@H](O)[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H]1O	3054.8	Standard polar	33892256
Glucosamine 6-sulfate,4TMS,isomer #11	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](COS(=O)(=O)O[Si](C)(C)C)O[C@@H](O)[C@@H]1N([Si](C)(C)C)[Si](C)(C)C	2446.8	Semi standard non polar	33892256
Glucosamine 6-sulfate,4TMS,isomer #11	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](COS(=O)(=O)O[Si](C)(C)C)O[C@@H](O)[C@@H]1N([Si](C)(C)C)[Si](C)(C)C	2835.4	Standard non polar	33892256
Glucosamine 6-sulfate,4TMS,isomer #11	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](COS(=O)(=O)O[Si](C)(C)C)O[C@@H](O)[C@@H]1N([Si](C)(C)C)[Si](C)(C)C	3074.9	Standard polar	33892256
Glucosamine 6-sulfate,4TMS,isomer #2	C[Si](C)(C)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	2314.7	Semi standard non polar	33892256
Glucosamine 6-sulfate,4TMS,isomer #2	C[Si](C)(C)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	2808.6	Standard non polar	33892256
Glucosamine 6-sulfate,4TMS,isomer #2	C[Si](C)(C)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	3114.8	Standard polar	33892256
Glucosamine 6-sulfate,4TMS,isomer #3	C[Si](C)(C)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	2340.1	Semi standard non polar	33892256
Glucosamine 6-sulfate,4TMS,isomer #3	C[Si](C)(C)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	2763.0	Standard non polar	33892256
Glucosamine 6-sulfate,4TMS,isomer #3	C[Si](C)(C)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	3046.8	Standard polar	33892256
Glucosamine 6-sulfate,4TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](COS(=O)(=O)O)O[C@@H](O[Si](C)(C)C)[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H]1O	2400.1	Semi standard non polar	33892256
Glucosamine 6-sulfate,4TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](COS(=O)(=O)O)O[C@@H](O[Si](C)(C)C)[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H]1O	2871.0	Standard non polar	33892256
Glucosamine 6-sulfate,4TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](COS(=O)(=O)O)O[C@@H](O[Si](C)(C)C)[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H]1O	3149.6	Standard polar	33892256
Glucosamine 6-sulfate,4TMS,isomer #5	C[Si](C)(C)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	2366.5	Semi standard non polar	33892256
Glucosamine 6-sulfate,4TMS,isomer #5	C[Si](C)(C)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	2786.2	Standard non polar	33892256
Glucosamine 6-sulfate,4TMS,isomer #5	C[Si](C)(C)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	2996.2	Standard polar	33892256
Glucosamine 6-sulfate,4TMS,isomer #6	C[Si](C)(C)O[C@@H]1O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1N([Si](C)(C)C)[Si](C)(C)C	2403.3	Semi standard non polar	33892256
Glucosamine 6-sulfate,4TMS,isomer #6	C[Si](C)(C)O[C@@H]1O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1N([Si](C)(C)C)[Si](C)(C)C	2871.4	Standard non polar	33892256
Glucosamine 6-sulfate,4TMS,isomer #6	C[Si](C)(C)O[C@@H]1O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1N([Si](C)(C)C)[Si](C)(C)C	3168.6	Standard polar	33892256
Glucosamine 6-sulfate,4TMS,isomer #7	C[Si](C)(C)O[C@@H]1O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1N([Si](C)(C)C)[Si](C)(C)C	2426.4	Semi standard non polar	33892256
Glucosamine 6-sulfate,4TMS,isomer #7	C[Si](C)(C)O[C@@H]1O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1N([Si](C)(C)C)[Si](C)(C)C	2830.3	Standard non polar	33892256
Glucosamine 6-sulfate,4TMS,isomer #7	C[Si](C)(C)O[C@@H]1O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1N([Si](C)(C)C)[Si](C)(C)C	3136.0	Standard polar	33892256
Glucosamine 6-sulfate,4TMS,isomer #8	C[Si](C)(C)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	2344.3	Semi standard non polar	33892256
Glucosamine 6-sulfate,4TMS,isomer #8	C[Si](C)(C)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	2774.7	Standard non polar	33892256
Glucosamine 6-sulfate,4TMS,isomer #8	C[Si](C)(C)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	3039.8	Standard polar	33892256
Glucosamine 6-sulfate,4TMS,isomer #9	C[Si](C)(C)O[C@@H]1[C@@H](COS(=O)(=O)O)O[C@@H](O)[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2412.8	Semi standard non polar	33892256
Glucosamine 6-sulfate,4TMS,isomer #9	C[Si](C)(C)O[C@@H]1[C@@H](COS(=O)(=O)O)O[C@@H](O)[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2873.2	Standard non polar	33892256
Glucosamine 6-sulfate,4TMS,isomer #9	C[Si](C)(C)O[C@@H]1[C@@H](COS(=O)(=O)O)O[C@@H](O)[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3152.9	Standard polar	33892256
Glucosamine 6-sulfate,5TMS,isomer #1	C[Si](C)(C)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	2366.7	Semi standard non polar	33892256
Glucosamine 6-sulfate,5TMS,isomer #1	C[Si](C)(C)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	2922.7	Standard non polar	33892256
Glucosamine 6-sulfate,5TMS,isomer #1	C[Si](C)(C)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	2825.1	Standard polar	33892256
Glucosamine 6-sulfate,5TMS,isomer #2	C[Si](C)(C)O[C@@H]1O[C@H](COS(=O)(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1N([Si](C)(C)C)[Si](C)(C)C	2436.0	Semi standard non polar	33892256
Glucosamine 6-sulfate,5TMS,isomer #2	C[Si](C)(C)O[C@@H]1O[C@H](COS(=O)(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1N([Si](C)(C)C)[Si](C)(C)C	2982.3	Standard non polar	33892256
Glucosamine 6-sulfate,5TMS,isomer #2	C[Si](C)(C)O[C@@H]1O[C@H](COS(=O)(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1N([Si](C)(C)C)[Si](C)(C)C	2873.3	Standard polar	33892256
Glucosamine 6-sulfate,5TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](COS(=O)(=O)O[Si](C)(C)C)O[C@@H](O[Si](C)(C)C)[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H]1O	2450.0	Semi standard non polar	33892256
Glucosamine 6-sulfate,5TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](COS(=O)(=O)O[Si](C)(C)C)O[C@@H](O[Si](C)(C)C)[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H]1O	2979.8	Standard non polar	33892256
Glucosamine 6-sulfate,5TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](COS(=O)(=O)O[Si](C)(C)C)O[C@@H](O[Si](C)(C)C)[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H]1O	2856.4	Standard polar	33892256
Glucosamine 6-sulfate,5TMS,isomer #4	C[Si](C)(C)O[C@@H]1O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1N([Si](C)(C)C)[Si](C)(C)C	2464.8	Semi standard non polar	33892256
Glucosamine 6-sulfate,5TMS,isomer #4	C[Si](C)(C)O[C@@H]1O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1N([Si](C)(C)C)[Si](C)(C)C	2987.1	Standard non polar	33892256
Glucosamine 6-sulfate,5TMS,isomer #4	C[Si](C)(C)O[C@@H]1O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1N([Si](C)(C)C)[Si](C)(C)C	2880.0	Standard polar	33892256
Glucosamine 6-sulfate,5TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@@H](COS(=O)(=O)O[Si](C)(C)C)O[C@@H](O)[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2468.9	Semi standard non polar	33892256
Glucosamine 6-sulfate,5TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@@H](COS(=O)(=O)O[Si](C)(C)C)O[C@@H](O)[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2981.0	Standard non polar	33892256
Glucosamine 6-sulfate,5TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@@H](COS(=O)(=O)O[Si](C)(C)C)O[C@@H](O)[C@H](N([Si](C)(C)C)[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2862.4	Standard polar	33892256
Glucosamine 6-sulfate,6TMS,isomer #1	C[Si](C)(C)O[C@@H]1O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1N([Si](C)(C)C)[Si](C)(C)C	2491.0	Semi standard non polar	33892256
Glucosamine 6-sulfate,6TMS,isomer #1	C[Si](C)(C)O[C@@H]1O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1N([Si](C)(C)C)[Si](C)(C)C	3096.9	Standard non polar	33892256
Glucosamine 6-sulfate,6TMS,isomer #1	C[Si](C)(C)O[C@@H]1O[C@H](COS(=O)(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1N([Si](C)(C)C)[Si](C)(C)C	2731.4	Standard polar	33892256
Glucosamine 6-sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1N	2475.4	Semi standard non polar	33892256
Glucosamine 6-sulfate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COS(=O)(=O)O)O[C@@H](O)[C@H](N)[C@H]1O	2484.8	Semi standard non polar	33892256
Glucosamine 6-sulfate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](N)[C@H](O)O[C@H](COS(=O)(=O)O)[C@H]1O	2490.5	Semi standard non polar	33892256
Glucosamine 6-sulfate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC[C@H]1O[C@@H](O)[C@H](N)[C@@H](O)[C@@H]1O	2570.2	Semi standard non polar	33892256
Glucosamine 6-sulfate,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)O)[C@@H](O)[C@@H]1O	2539.4	Semi standard non polar	33892256
Glucosamine 6-sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1O[C@H](COS(=O)(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1N	2672.5	Semi standard non polar	33892256
Glucosamine 6-sulfate,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)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	2817.8	Semi standard non polar	33892256
Glucosamine 6-sulfate,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)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	2884.4	Semi standard non polar	33892256
Glucosamine 6-sulfate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1N	2683.6	Semi standard non polar	33892256
Glucosamine 6-sulfate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1O[C@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1N	2739.1	Semi standard non polar	33892256
Glucosamine 6-sulfate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)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	2691.4	Semi standard non polar	33892256
Glucosamine 6-sulfate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COS(=O)(=O)O)O[C@@H](O)[C@H](N)[C@H]1O[Si](C)(C)C(C)(C)C	2690.3	Semi standard non polar	33892256
Glucosamine 6-sulfate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[C@@H](O)[C@H](N)[C@H]1O	2753.3	Semi standard non polar	33892256
Glucosamine 6-sulfate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)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	2721.8	Semi standard non polar	33892256
Glucosamine 6-sulfate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](N)[C@H](O)O[C@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H]1O	2768.3	Semi standard non polar	33892256
Glucosamine 6-sulfate,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)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	2716.0	Semi standard non polar	33892256
Glucosamine 6-sulfate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1O[C@H](COS(=O)(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1N	2917.1	Semi standard non polar	33892256
Glucosamine 6-sulfate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)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	3009.3	Semi standard non polar	33892256
Glucosamine 6-sulfate,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COS(=O)(=O)O)O[C@@H](O)[C@H](N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]1O	3040.1	Semi standard non polar	33892256
Glucosamine 6-sulfate,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)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	3011.6	Semi standard non polar	33892256
Glucosamine 6-sulfate,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](COS(=O)(=O)O)O[C@@H](O)[C@@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3055.0	Semi standard non polar	33892256
Glucosamine 6-sulfate,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC[C@H]1O[C@@H](O)[C@H](N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3118.8	Semi standard non polar	33892256
Glucosamine 6-sulfate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1O[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](O)[C@H]1N	2938.7	Semi standard non polar	33892256
Glucosamine 6-sulfate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)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	2929.9	Semi standard non polar	33892256
Glucosamine 6-sulfate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1O[C@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1N	2939.7	Semi standard non polar	33892256
Glucosamine 6-sulfate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)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	2940.1	Semi standard non polar	33892256
Glucosamine 6-sulfate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)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	2988.6	Semi standard non polar	33892256
Glucosamine 6-sulfate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H]1O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3034.7	Semi standard non polar	33892256
Glucosamine 6-sulfate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[C@@H](O)[C@H](N)[C@H]1O[Si](C)(C)C(C)(C)C	2950.5	Semi standard non polar	33892256
Glucosamine 6-sulfate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)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	2935.6	Semi standard non polar	33892256
Glucosamine 6-sulfate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1O[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](O[Si](C)(C)C(C)(C)C)[C@H]1N	3152.2	Semi standard non polar	33892256
Glucosamine 6-sulfate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1O[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](O[Si](C)(C)C(C)(C)C)[C@H]1N	3870.8	Standard non polar	33892256
Glucosamine 6-sulfate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1O[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](O[Si](C)(C)C(C)(C)C)[C@H]1N	3589.3	Standard polar	33892256
Glucosamine 6-sulfate,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[C@@H](O)[C@H](N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]1O	3288.4	Semi standard non polar	33892256
Glucosamine 6-sulfate,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[C@@H](O)[C@H](N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]1O	3932.0	Standard non polar	33892256
Glucosamine 6-sulfate,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[C@@H](O)[C@H](N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]1O	3268.4	Standard polar	33892256
Glucosamine 6-sulfate,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[C@@H](O)[C@@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3286.6	Semi standard non polar	33892256
Glucosamine 6-sulfate,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[C@@H](O)[C@@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3931.7	Standard non polar	33892256
Glucosamine 6-sulfate,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[C@@H](O)[C@@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3289.3	Standard polar	33892256
Glucosamine 6-sulfate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)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	3166.7	Semi standard non polar	33892256
Glucosamine 6-sulfate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)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	3864.5	Standard non polar	33892256
Glucosamine 6-sulfate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)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	3347.2	Standard polar	33892256
Glucosamine 6-sulfate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)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	3190.1	Semi standard non polar	33892256
Glucosamine 6-sulfate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)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	3884.5	Standard non polar	33892256
Glucosamine 6-sulfate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)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	3297.6	Standard polar	33892256
Glucosamine 6-sulfate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COS(=O)(=O)O)O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]1O	3257.5	Semi standard non polar	33892256
Glucosamine 6-sulfate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COS(=O)(=O)O)O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]1O	3897.1	Standard non polar	33892256
Glucosamine 6-sulfate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COS(=O)(=O)O)O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]1O	3330.7	Standard polar	33892256
Glucosamine 6-sulfate,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)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	3203.9	Semi standard non polar	33892256
Glucosamine 6-sulfate,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)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	3900.4	Standard non polar	33892256
Glucosamine 6-sulfate,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)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	3274.0	Standard polar	33892256
Glucosamine 6-sulfate,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3259.2	Semi standard non polar	33892256
Glucosamine 6-sulfate,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3904.0	Standard non polar	33892256
Glucosamine 6-sulfate,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3352.1	Standard polar	33892256
Glucosamine 6-sulfate,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H]1O[C@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3262.9	Semi standard non polar	33892256
Glucosamine 6-sulfate,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H]1O[C@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3921.1	Standard non polar	33892256
Glucosamine 6-sulfate,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H]1O[C@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3333.8	Standard polar	33892256
Glucosamine 6-sulfate,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)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	3195.1	Semi standard non polar	33892256
Glucosamine 6-sulfate,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)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	3894.3	Standard non polar	33892256
Glucosamine 6-sulfate,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)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	3293.0	Standard polar	33892256
Glucosamine 6-sulfate,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COS(=O)(=O)O)O[C@@H](O)[C@H](N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3267.0	Semi standard non polar	33892256
Glucosamine 6-sulfate,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COS(=O)(=O)O)O[C@@H](O)[C@H](N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3903.1	Standard non polar	33892256
Glucosamine 6-sulfate,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COS(=O)(=O)O)O[C@@H](O)[C@H](N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3338.5	Standard polar	33892256
Glucosamine 6-sulfate,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)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	3395.4	Semi standard non polar	33892256
Glucosamine 6-sulfate,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)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	4263.7	Standard non polar	33892256
Glucosamine 6-sulfate,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)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	3213.6	Standard polar	33892256
Glucosamine 6-sulfate,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1O[C@H](COS(=O)(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3502.3	Semi standard non polar	33892256
Glucosamine 6-sulfate,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1O[C@H](COS(=O)(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4196.2	Standard non polar	33892256
Glucosamine 6-sulfate,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1O[C@H](COS(=O)(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3232.8	Standard polar	33892256
Glucosamine 6-sulfate,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]1O	3495.1	Semi standard non polar	33892256
Glucosamine 6-sulfate,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]1O	4292.8	Standard non polar	33892256
Glucosamine 6-sulfate,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]1O	3193.8	Standard polar	33892256
Glucosamine 6-sulfate,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1O[C@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3502.3	Semi standard non polar	33892256
Glucosamine 6-sulfate,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1O[C@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4302.4	Standard non polar	33892256
Glucosamine 6-sulfate,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1O[C@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3220.3	Standard polar	33892256
Glucosamine 6-sulfate,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[C@@H](O)[C@H](N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3503.7	Semi standard non polar	33892256
Glucosamine 6-sulfate,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[C@@H](O)[C@H](N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4297.7	Standard non polar	33892256
Glucosamine 6-sulfate,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[C@@H](O)[C@H](N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3202.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Glucosamine 6-sulfate GC-MS (Non-derivatized) - 70eV, Positive	splash10-004u-9730000000-70576e4f34730bd11b36	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucosamine 6-sulfate GC-MS (3 TMS) - 70eV, Positive	splash10-0h2r-7986600000-5b5175e6891f55edf068	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucosamine 6-sulfate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucosamine 6-sulfate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucosamine 6-sulfate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucosamine 6-sulfate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucosamine 6-sulfate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucosamine 6-sulfate GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucosamine 6-sulfate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucosamine 6-sulfate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucosamine 6-sulfate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucosamine 6-sulfate GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucosamine 6-sulfate GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucosamine 6-sulfate GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucosamine 6-sulfate GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucosamine 6-sulfate GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucosamine 6-sulfate GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucosamine 6-sulfate GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucosamine 6-sulfate GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucosamine 6-sulfate GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucosamine 6-sulfate GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucosamine 6-sulfate GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucosamine 6-sulfate GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucosamine 6-sulfate GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucosamine 6-sulfate GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glucosamine 6-sulfate Quattro_QQQ 10V, Positive-QTOF (Annotated)	splash10-01ox-6970000000-009d2ce27a1136ae6299	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glucosamine 6-sulfate Quattro_QQQ 25V, Positive-QTOF (Annotated)	splash10-00lr-9400000000-8aa8e83725fd2209af68	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glucosamine 6-sulfate Quattro_QQQ 40V, Positive-QTOF (Annotated)	splash10-0gz0-3900000000-2fc5556359b0a81414a0	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glucosamine 6-sulfate , positive-QTOF	splash10-03l3-9730000000-18899d8301ceb9f277a5	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glucosamine 6-sulfate 40V, Positive-QTOF	splash10-01vo-9000000000-f6d3abd918ff1f282542	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glucosamine 6-sulfate 40V, Negative-QTOF	splash10-0002-9200000000-d6e4a53d78b7aeb01f63	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glucosamine 6-sulfate 20V, Positive-QTOF	splash10-0229-9200000000-dae70870d5a8ff4487d7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glucosamine 6-sulfate 10V, Positive-QTOF	splash10-01ox-4690000000-39e1a100bf6242203156	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glucosamine 6-sulfate 35V, Positive-QTOF	splash10-03l3-9730000000-015caba1d680f2a331f0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glucosamine 6-sulfate 20V, Positive-QTOF	splash10-0230-9200000000-856d105b38cc83c2d916	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glucosamine 6-sulfate 40V, Positive-QTOF	splash10-006x-9000000000-ee43794c6edbd6c96860	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glucosamine 6-sulfate 10V, Positive-QTOF	splash10-0006-4490000000-cc9089e44d1b4d9eb447	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glucosamine 6-sulfate 10V, Negative-QTOF	splash10-0a4i-0390000000-81e2f32b467d86796fcd	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glucosamine 6-sulfate 20V, Negative-QTOF	splash10-0002-3910000000-7eba3117f55467e8f550	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucosamine 6-sulfate 10V, Positive-QTOF	splash10-03dl-0190000000-39f760bc9dbc41c02a70	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucosamine 6-sulfate 20V, Positive-QTOF	splash10-03dj-7930000000-4464d045ff43e6cc091c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucosamine 6-sulfate 40V, Positive-QTOF	splash10-0c0r-9400000000-33a1a2d302a56e55d1b6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucosamine 6-sulfate 10V, Negative-QTOF	splash10-066r-2950000000-6d9cab81302970f1e219	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucosamine 6-sulfate 20V, Negative-QTOF	splash10-03la-6940000000-c181e63cb661eaf9a55e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucosamine 6-sulfate 40V, Negative-QTOF	splash10-052f-9100000000-01102593189e8bacc7e7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucosamine 6-sulfate 10V, Positive-QTOF	splash10-0006-0190000000-549c6b338079dc20e087	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucosamine 6-sulfate 20V, Positive-QTOF	splash10-00dl-9200000000-1ed446aec03069aacf4b	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucosamine 6-sulfate 40V, Positive-QTOF	splash10-01vo-9100000000-26a23911c4053ac8c9dc	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucosamine 6-sulfate 10V, Negative-QTOF	splash10-0a4j-1690000000-8ee96cfc324aa6667802	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucosamine 6-sulfate 20V, Negative-QTOF	splash10-0002-9330000000-7b55e68c175be9b010bf	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	2012-12-05	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

Not Available

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

FDB022132

KNApSAcK ID

Not Available

Chemspider ID

65298

KEGG Compound ID

C04132

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

5571

PubChem Compound

72361

PDB ID

Not Available

ChEBI ID

133343

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)

Download (PDF)

General References

Skelton TP, Hooper LV, Srivastava V, Hindsgaul O, Baenziger JU: Characterization of a sulfotransferase responsible for the 4-O-sulfation of terminal beta-N-acetyl-D-galactosamine on asparagine-linked oligosaccharides of glycoprotein hormones. J Biol Chem. 1991 Sep 15;266(26):17142-50. [PubMed:1894609 ]
Lindahl B, Westling C, Gimenez-Gallego G, Lindahl U, Salmivirta M: Common binding sites for beta-amyloid fibrils and fibroblast growth factor-2 in heparan sulfate from human cerebral cortex. J Biol Chem. 1999 Oct 22;274(43):30631-5. [PubMed:10521448 ]
Ishihara K, Kameyama J, Hotta K: Development of an HPLC method to estimate hexosamines and its application to determine mucin content in rat and human gastric mucosa. Comp Biochem Physiol B. 1993 Apr;104(4):781-6. [PubMed:8472545 ]
Ishihara M, Takano R, Kanda T, Hayashi K, Hara S, Kikuchi H, Yoshida K: Importance of 6-O-sulfate groups of glucosamine residues in heparin for activation of FGF-1 and FGF-2. J Biochem. 1995 Dec;118(6):1255-60. [PubMed:8720143 ]
Maldonado M, Weerasinghe G, Ambroise F, Yamoah E, Londono M, Pelayo JC, Grigorian M, Oppenheimer SB: The charged milieu: a major player in fertilization reactions. Acta Histochem. 2004 Feb;106(1):3-10. [PubMed:15032323 ]
Ramsay SL, Meikle PJ, Hopwood JJ: Determination of monosaccharides and disaccharides in mucopolysaccharidoses patients by electrospray ionisation mass spectrometry. Mol Genet Metab. 2003 Mar;78(3):193-204. [PubMed:12649064 ]
Foot M, Mulholland M: Classification of chondroitin sulfate A, chondroitin sulfate C, glucosamine hydrochloride and glucosamine 6 sulfate using chemometric techniques. J Pharm Biomed Anal. 2005 Jul 1;38(3):397-407. [PubMed:15925239 ]
Kashige N, Yamaguchi T, Ohtakara A, Mitsutomi M, Brimacombe JS, Miake F, Watanabe K: Structure-activity relationships in the induction of single-strand breakage in plasmid pBR322 DNA by amino sugars and derivatives. Carbohydr Res. 1994 May 5;257(2):285-91. [PubMed:8013009 ]
Bame KJ, Lidholt K, Lindahl U, Esko JD: Biosynthesis of heparan sulfate. Coordination of polymer-modification reactions in a Chinese hamster ovary cell mutant defective in N-sulfotransferase. J Biol Chem. 1991 Jun 5;266(16):10287-93. [PubMed:2037581 ]
Maccarana M, Sakura Y, Tawada A, Yoshida K, Lindahl U: Domain structure of heparan sulfates from bovine organs. J Biol Chem. 1996 Jul 26;271(30):17804-10. [PubMed:8663266 ]
Bruce JS, McLean MW, Williamson FB, Long WF: Flavobacterium heparinum 6-O-sulphatase for N-substituted glucosamine 6-O-sulphate. Eur J Biochem. 1985 Oct 1;152(1):75-82. [PubMed:4043087 ]
Bagasra O, Whittle P, Heins B, Pomerantz RJ: Anti-human immunodeficiency virus type 1 activity of sulfated monosaccharides: comparison with sulfated polysaccharides and other polyions. J Infect Dis. 1991 Dec;164(6):1082-90. [PubMed:1720153 ]
Yagita M, Nakajima M, Saksela E: Suppression of human natural killer cell activity by amino sugars. Cell Immunol. 1989 Aug;122(1):83-95. [PubMed:2752431 ]
Salmivirta M, Safaiyan F, Prydz K, Andresen MS, Aryan M, Kolset SO: Differentiation-associated modulation of heparan sulfate structure and function in CaCo-2 colon carcinoma cells. Glycobiology. 1998 Oct;8(10):1029-36. [PubMed:9719684 ]
Petitou M, Duchaussoy P, Lederman I, Choay J, Sinay P: Binding of heparin to antithrombin III: a chemical proof of the critical role played by a 3-sulfated 2-amino-2-deoxy-D-glucose residue. Carbohydr Res. 1988 Aug 15;179:163-72. [PubMed:3208245 ]
(). Bourhill, G., Mansour, K., Perry, Kelly J., Khundkar, L., Sleva, Edward T., Kern, R., Perry, Joseph W., Williams, Ian D., Kurtz, Stewart K. Second-order nonlinear optical properties of saccharide materials. Proceedings of SPIE-The International Society for Optical Engineering (1993), 1853(Organic and Biological Optoelectronics), 110-25. .
(). O'Shea, Thomas J., Lunte, Susan M., LaCourse, William R. Detection of carbohydrates by capillary electrophoresis with pulsed amperometric detection. Analytical Chemistry (1993), 65(7), 948-51. .
(). Dallinga, Jan W., Rinkema, Fedde D., Heerma, Wigger. Fast atom bombardment mass spectrometry of some aminoglucoses and glucosamine phosphates and sulfates. Biomedical & Environmental Mass Spectrometry (1989), 18(4), 241-6. .
(). Amar, M., Dumeirain, F., Barre, A., Chatelain, C., Rouge, P. Interaction of legume lectins with sulfated and phosphorylated monosaccharides. Lectins: Biology, Biochemistry, Clinical Biochemistry (1997), 11 33-38. .
(). Saito, T., Noguchi, J., 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. .
(). Bourhill, G., Mansour, K., Perry, Kelly J., Khundkar, L., Sleva, Edward T., Kern, R., Perry, Joseph W., Williams, Ian D., Kurtz, Stewart K. Powder second harmonic generation efficiencies of saccharide materials. Chemistry of Materials (1993), 5(6), 802-8. .

Showing metabocard for Glucosamine 6-sulfate (HMDB0000592)

MOL for HMDB0000592 (Glucosamine 6-sulfate)

3D MOL for HMDB0000592 (Glucosamine 6-sulfate)

3D SDF for HMDB0000592 (Glucosamine 6-sulfate)

3D-SDF for HMDB0000592 (Glucosamine 6-sulfate)

PDB for HMDB0000592 (Glucosamine 6-sulfate)

3D PDB for HMDB0000592 (Glucosamine 6-sulfate)

SMILES for HMDB0000592 (Glucosamine 6-sulfate)

INCHI for HMDB0000592 (Glucosamine 6-sulfate)

Structure for HMDB0000592 (Glucosamine 6-sulfate)

3D Structure for HMDB0000592 (Glucosamine 6-sulfate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra