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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2021-09-14 15:44:42 UTC

HMDB ID

HMDB0001481

Secondary Accession Numbers

HMDB01481

Metabolite Identification

Common Name

N-Sulfo-D-glucosamine

Description

N-Sulfo-D-glucosamine 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. N-Sulfo-D-glucosamine is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

HMDB0001481
     RDKit          3D
N-Sulfo-D-glucosamine
 29 29  0  0  0  0  0  0  0  0999 V2000
    3.5949    1.0269    1.1466 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2077    1.0438   -0.2859 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.5651    2.3839   -0.9141 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9986   -0.1252   -1.1907 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929    0.8698   -0.4731 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9254   -0.0153    0.5159 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1145    0.6496    1.3661 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1410    0.3489    2.7035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4114    0.2910    1.0484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6005    0.2164   -0.3295 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0699    0.2740   -0.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6104    1.4653   -0.2362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9462   -1.0435   -0.8106 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7871   -0.9806   -2.1924 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3430   -1.2667   -0.0912 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1349   -2.1708    0.9681 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8685   -0.9848   -0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0938    1.8344   -0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859   -0.3610    1.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073    1.7488    1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4508   -0.4230    2.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1325    1.1156   -0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2351    0.1949   -1.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5674   -0.5586   -0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0372    1.7830    0.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490   -1.8939   -0.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6629   -1.1806   -2.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0939   -1.7214   -0.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0217   -2.5210    1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15  6  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  1
  7 20  1  1
  8 21  1  0
 10 22  1  6
 11 23  1  0
 11 24  1  0
 12 25  1  0
 13 26  1  6
 14 27  1  0
 15 28  1  6
 16 29  1  0
M  END


  Mrv0541 02231219102D          

 16 16  0  0  1  0            999 V2000
    0.4888    0.2729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2311   -0.1364    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4888    1.1027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2051   -0.1364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9435    0.2729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2311   -0.9587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2311    1.5120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2051    1.5120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2051   -1.5196    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9435    1.1027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6521   -0.1364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9932   -1.5196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3789   -1.5157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2012   -2.3418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6521    1.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2812    0.9814    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
  9 14  2  0  0  0  0
 10 15  1  1  0  0  0
 15 16  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001481

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@H]1O[C@@H](O)[C@H](NS(O)(=O)=O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO8S/c8-1-2-4(9)5(10)3(6(11)15-2)7-16(12,13)14/h2-11H,1H2,(H,12,13,14)/t2-,3-,4-,5-,6-/m1/s1

> <INCHI_KEY>
PRDZVHCOEWJPOB-QZABAPFNSA-N

> <FORMULA>
C6H13NO8S

> <MOLECULAR_WEIGHT>
259.234

> <EXACT_MASS>
259.036187087

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
22.077220219830753

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]sulfamic acid

> <ALOGPS_LOGP>
-2.30

> <JCHEM_LOGP>
-4.897194687171367

> <ALOGPS_LOGS>
-0.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.800402366153595

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3044123093947793

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981024351102981

> <JCHEM_POLAR_SURFACE_AREA>
156.54999999999998

> <JCHEM_REFRACTIVITY>
47.865

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.43e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]sulfamic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001481
     RDKit          3D
N-Sulfo-D-glucosamine
 29 29  0  0  0  0  0  0  0  0999 V2000
    3.5949    1.0269    1.1466 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2077    1.0438   -0.2859 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.5651    2.3839   -0.9141 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9986   -0.1252   -1.1907 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929    0.8698   -0.4731 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9254   -0.0153    0.5159 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1145    0.6496    1.3661 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1410    0.3489    2.7035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4114    0.2910    1.0484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6005    0.2164   -0.3295 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0699    0.2740   -0.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6104    1.4653   -0.2362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9462   -1.0435   -0.8106 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7871   -0.9806   -2.1924 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3430   -1.2667   -0.0912 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1349   -2.1708    0.9681 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8685   -0.9848   -0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0938    1.8344   -0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859   -0.3610    1.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073    1.7488    1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4508   -0.4230    2.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1325    1.1156   -0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2351    0.1949   -1.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5674   -0.5586   -0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0372    1.7830    0.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490   -1.8939   -0.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6629   -1.1806   -2.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0939   -1.7214   -0.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0217   -2.5210    1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15  6  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  1
  7 20  1  1
  8 21  1  0
 10 22  1  6
 11 23  1  0
 11 24  1  0
 12 25  1  0
 13 26  1  6
 14 27  1  0
 15 28  1  6
 16 29  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0       0.912   0.509   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.431  -0.255   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.912   2.058   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       2.249  -0.255   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -1.761   0.509   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.431  -1.790   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -0.431   2.822   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       2.249   2.822   0.000  0.00  0.00           O+0
HETATM    9  S   UNK     0       2.249  -2.837   0.000  0.00  0.00           S+0
HETATM   10  C   UNK     0      -1.761   2.058   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.084  -0.255   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       3.721  -2.837   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.707  -2.829   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       2.242  -4.371   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.084   2.822   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.258   1.832   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   14                                             
CONECT   10    5   15    7                                                  
CONECT   11    5                                                            
CONECT   12    9                                                            
CONECT   13    9                                                            
CONECT   14    9                                                            
CONECT   15   10   16                                                       
CONECT   16   15                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0001481
HETATM    1  O1  UNL     1       3.595   1.027   1.147  1.00  0.00           O  
HETATM    2  S1  UNL     1       3.208   1.044  -0.286  1.00  0.00           S  
HETATM    3  O2  UNL     1       3.565   2.384  -0.914  1.00  0.00           O  
HETATM    4  O3  UNL     1       3.999  -0.125  -1.191  1.00  0.00           O  
HETATM    5  N1  UNL     1       1.493   0.870  -0.473  1.00  0.00           N  
HETATM    6  C1  UNL     1       0.925  -0.015   0.516  1.00  0.00           C  
HETATM    7  C2  UNL     1      -0.115   0.650   1.366  1.00  0.00           C  
HETATM    8  O4  UNL     1       0.141   0.349   2.703  1.00  0.00           O  
HETATM    9  O5  UNL     1      -1.411   0.291   1.048  1.00  0.00           O  
HETATM   10  C3  UNL     1      -1.601   0.216  -0.329  1.00  0.00           C  
HETATM   11  C4  UNL     1      -3.070   0.274  -0.689  1.00  0.00           C  
HETATM   12  O6  UNL     1      -3.610   1.465  -0.236  1.00  0.00           O  
HETATM   13  C5  UNL     1      -0.946  -1.044  -0.811  1.00  0.00           C  
HETATM   14  O7  UNL     1      -0.787  -0.981  -2.192  1.00  0.00           O  
HETATM   15  C6  UNL     1       0.343  -1.267  -0.091  1.00  0.00           C  
HETATM   16  O8  UNL     1       0.135  -2.171   0.968  1.00  0.00           O  
HETATM   17  H1  UNL     1       3.868  -0.985  -0.717  1.00  0.00           H  
HETATM   18  H2  UNL     1       1.094   1.834  -0.261  1.00  0.00           H  
HETATM   19  H3  UNL     1       1.786  -0.361   1.160  1.00  0.00           H  
HETATM   20  H4  UNL     1       0.007   1.749   1.267  1.00  0.00           H  
HETATM   21  H5  UNL     1      -0.451  -0.423   2.970  1.00  0.00           H  
HETATM   22  H6  UNL     1      -1.133   1.116  -0.796  1.00  0.00           H  
HETATM   23  H7  UNL     1      -3.235   0.195  -1.763  1.00  0.00           H  
HETATM   24  H8  UNL     1      -3.567  -0.559  -0.156  1.00  0.00           H  
HETATM   25  H9  UNL     1      -3.037   1.783   0.509  1.00  0.00           H  
HETATM   26  H10 UNL     1      -1.649  -1.894  -0.575  1.00  0.00           H  
HETATM   27  H11 UNL     1      -1.663  -1.181  -2.631  1.00  0.00           H  
HETATM   28  H12 UNL     1       1.094  -1.721  -0.786  1.00  0.00           H  
HETATM   29  H13 UNL     1       1.022  -2.521   1.242  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    5
CONECT    4   17
CONECT    5    6   18
CONECT    6    7   15   19
CONECT    7    8    9   20
CONECT    8   21
CONECT    9   10
CONECT   10   11   13   22
CONECT   11   12   23   24
CONECT   12   25
CONECT   13   14   15   26
CONECT   14   27
CONECT   15   16   28
CONECT   16   29
END

HMDB0001481
     RDKit          3D
N-Sulfo-D-glucosamine
 29 29  0  0  0  0  0  0  0  0999 V2000
    3.5949    1.0269    1.1466 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2077    1.0438   -0.2859 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.5651    2.3839   -0.9141 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9986   -0.1252   -1.1907 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929    0.8698   -0.4731 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9254   -0.0153    0.5159 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1145    0.6496    1.3661 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1410    0.3489    2.7035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4114    0.2910    1.0484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6005    0.2164   -0.3295 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0699    0.2740   -0.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6104    1.4653   -0.2362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9462   -1.0435   -0.8106 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7871   -0.9806   -2.1924 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3430   -1.2667   -0.0912 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1349   -2.1708    0.9681 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8685   -0.9848   -0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0938    1.8344   -0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859   -0.3610    1.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073    1.7488    1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4508   -0.4230    2.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1325    1.1156   -0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2351    0.1949   -1.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5674   -0.5586   -0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0372    1.7830    0.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490   -1.8939   -0.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6629   -1.1806   -2.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0939   -1.7214   -0.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0217   -2.5210    1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15  6  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  1
  7 20  1  1
  8 21  1  0
 10 22  1  6
 11 23  1  0
 11 24  1  0
 12 25  1  0
 13 26  1  6
 14 27  1  0
 15 28  1  6
 16 29  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
N-SulphO-D-glucosamine	Generator
N-[(2R,3R,4R,5S,6R)-2,4,5-Trihydroxy-6-(hydroxymethyl)oxan-3-yl]sulfamate	HMDB
N-[(2R,3R,4R,5S,6R)-2,4,5-Trihydroxy-6-(hydroxymethyl)oxan-3-yl]sulphamate	HMDB
N-[(2R,3R,4R,5S,6R)-2,4,5-Trihydroxy-6-(hydroxymethyl)oxan-3-yl]sulphamic acid	HMDB

Chemical Formula

C₆H₁₃NO₈S

Average Molecular Weight

259.234

Monoisotopic Molecular Weight

259.036187087

IUPAC Name

N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]sulfamic acid

Traditional Name

N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]sulfamic acid

CAS Registry Number

909257-48-3

SMILES

OC[C@H]1O[C@@H](O)[C@H](NS(O)(=O)=O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C6H13NO8S/c8-1-2-4(9)5(10)3(6(11)15-2)7-16(12,13)14/h2-11H,1H2,(H,12,13,14)/t2-,3-,4-,5-,6-/m1/s1

InChI Key

PRDZVHCOEWJPOB-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
Sulfuric acid monoamide
Oxane
Organic sulfuric acid or derivatives
Hemiacetal
Secondary alcohol
Oxacycle
Polyol
Organoheterocyclic compound
Alcohol
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Primary alcohol
Organic nitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB0001481)

Source

Endogenous

Endogenous (HMDB: HMDB0001481)

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Process

Not Available

Role

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	94.3 g/L	ALOGPS
logP	-2.3	ALOGPS
logP	-4.9	ChemAxon
logS	-0.44	ALOGPS
pKa (Strongest Acidic)	-1.3	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	156.55 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	47.86 m³·mol⁻¹	ChemAxon
Polarizability	22.08 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	159.101	31661259
DarkChem	[M-H]-	151.425	31661259
AllCCS	[M+H]+	155.987	32859911
AllCCS	[M-H]-	146.276	32859911
DeepCCS	[M+H]+	151.131	30932474
DeepCCS	[M-H]-	148.736	30932474
DeepCCS	[M-2H]-	183.43	30932474
DeepCCS	[M+Na]+	157.77	30932474
AllCCS	[M+H]+	156.0	32859911
AllCCS	[M+H-H2O]+	152.4	32859911
AllCCS	[M+NH4]+	159.4	32859911
AllCCS	[M+Na]+	160.3	32859911
AllCCS	[M-H]-	146.3	32859911
AllCCS	[M+Na-2H]-	146.5	32859911
AllCCS	[M+HCOO]-	146.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Sulfo-D-glucosamine	OC[C@H]1O[C@@H](O)[C@H](NS(O)(=O)=O)[C@@H](O)[C@@H]1O	4291.1	Standard polar	33892256
N-Sulfo-D-glucosamine	OC[C@H]1O[C@@H](O)[C@H](NS(O)(=O)=O)[C@@H](O)[C@@H]1O	2010.4	Standard non polar	33892256
N-Sulfo-D-glucosamine	OC[C@H]1O[C@@H](O)[C@H](NS(O)(=O)=O)[C@@H](O)[C@@H]1O	2398.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Sulfo-D-glucosamine,1TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](NS(=O)(=O)O)[C@@H](O)[C@@H]1O	2199.9	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,1TMS,isomer #2	C[Si](C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NS(=O)(=O)O	2176.2	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,1TMS,isomer #3	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1NS(=O)(=O)O	2164.6	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,1TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](NS(=O)(=O)O)[C@H]1O	2172.0	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,1TMS,isomer #5	C[Si](C)(C)OS(=O)(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	2271.1	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,1TMS,isomer #6	C[Si](C)(C)N([C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O)S(=O)(=O)O	2209.6	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,2TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C)[C@H](NS(=O)(=O)O)[C@@H](O)[C@@H]1O	2152.3	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,2TMS,isomer #10	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](NS(=O)(=O)O)[C@H]1O[Si](C)(C)C	2171.8	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,2TMS,isomer #11	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1NS(=O)(=O)O[Si](C)(C)C	2229.1	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,2TMS,isomer #12	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1N([Si](C)(C)C)S(=O)(=O)O	2226.9	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,2TMS,isomer #13	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](NS(=O)(=O)O[Si](C)(C)C)[C@H]1O	2243.3	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,2TMS,isomer #14	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](N([Si](C)(C)C)S(=O)(=O)O)[C@H]1O	2241.7	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,2TMS,isomer #15	C[Si](C)(C)OS(=O)(=O)N([C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O)[Si](C)(C)C	2228.7	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,2TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](NS(=O)(=O)O)[C@@H](O[Si](C)(C)C)[C@@H]1O	2174.9	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,2TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](NS(=O)(=O)O)[C@@H](O)[C@@H]1O[Si](C)(C)C	2182.4	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,2TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](NS(=O)(=O)O[Si](C)(C)C)[C@@H](O)[C@@H]1O	2267.2	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,2TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](N([Si](C)(C)C)S(=O)(=O)O)[C@@H](O)[C@@H]1O	2259.6	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,2TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](O[Si](C)(C)C)[C@H](NS(=O)(=O)O)[C@H]1O	2182.3	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,2TMS,isomer #7	C[Si](C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1NS(=O)(=O)O	2169.0	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,2TMS,isomer #8	C[Si](C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NS(=O)(=O)O[Si](C)(C)C	2240.6	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,2TMS,isomer #9	C[Si](C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N([Si](C)(C)C)S(=O)(=O)O	2233.4	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,3TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C)[C@H](NS(=O)(=O)O)[C@@H](O[Si](C)(C)C)[C@@H]1O	2209.2	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,3TMS,isomer #10	C[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](N([Si](C)(C)C)S(=O)(=O)O[Si](C)(C)C)[C@@H](O)[C@@H]1O	2264.9	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,3TMS,isomer #11	C[Si](C)(C)O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1NS(=O)(=O)O	2226.1	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,3TMS,isomer #12	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](O[Si](C)(C)C)[C@H](NS(=O)(=O)O[Si](C)(C)C)[C@H]1O	2238.3	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,3TMS,isomer #13	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](O[Si](C)(C)C)[C@H](N([Si](C)(C)C)S(=O)(=O)O)[C@H]1O	2248.4	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,3TMS,isomer #14	C[Si](C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1NS(=O)(=O)O[Si](C)(C)C	2230.5	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,3TMS,isomer #15	C[Si](C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1N([Si](C)(C)C)S(=O)(=O)O	2253.2	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,3TMS,isomer #16	C[Si](C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N([Si](C)(C)C)S(=O)(=O)O[Si](C)(C)C	2233.6	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,3TMS,isomer #17	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](NS(=O)(=O)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2226.2	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,3TMS,isomer #18	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](N([Si](C)(C)C)S(=O)(=O)O)[C@H]1O[Si](C)(C)C	2259.4	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,3TMS,isomer #19	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1N([Si](C)(C)C)S(=O)(=O)O[Si](C)(C)C	2247.9	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,3TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C)[C@H](NS(=O)(=O)O)[C@@H](O)[C@@H]1O[Si](C)(C)C	2224.1	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,3TMS,isomer #20	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](N([Si](C)(C)C)S(=O)(=O)O[Si](C)(C)C)[C@H]1O	2252.4	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,3TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C)[C@H](NS(=O)(=O)O[Si](C)(C)C)[C@@H](O)[C@@H]1O	2202.1	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,3TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C)[C@H](N([Si](C)(C)C)S(=O)(=O)O)[C@@H](O)[C@@H]1O	2234.3	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,3TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](NS(=O)(=O)O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2222.7	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,3TMS,isomer #6	C[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](NS(=O)(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2235.8	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,3TMS,isomer #7	C[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](N([Si](C)(C)C)S(=O)(=O)O)[C@@H](O[Si](C)(C)C)[C@@H]1O	2259.3	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,3TMS,isomer #8	C[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](NS(=O)(=O)O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2245.2	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,3TMS,isomer #9	C[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](N([Si](C)(C)C)S(=O)(=O)O)[C@@H](O)[C@@H]1O[Si](C)(C)C	2279.0	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,4TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C)[C@H](NS(=O)(=O)O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2254.9	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,4TMS,isomer #10	C[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](N([Si](C)(C)C)S(=O)(=O)O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2301.7	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,4TMS,isomer #11	C[Si](C)(C)O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1NS(=O)(=O)O[Si](C)(C)C	2278.5	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,4TMS,isomer #12	C[Si](C)(C)O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1N([Si](C)(C)C)S(=O)(=O)O	2309.2	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,4TMS,isomer #13	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](O[Si](C)(C)C)[C@H](N([Si](C)(C)C)S(=O)(=O)O[Si](C)(C)C)[C@H]1O	2307.8	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,4TMS,isomer #14	C[Si](C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1N([Si](C)(C)C)S(=O)(=O)O[Si](C)(C)C	2307.1	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,4TMS,isomer #15	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](N([Si](C)(C)C)S(=O)(=O)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2317.6	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,4TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C)[C@H](NS(=O)(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2268.0	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,4TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C)[C@H](N([Si](C)(C)C)S(=O)(=O)O)[C@@H](O[Si](C)(C)C)[C@@H]1O	2292.8	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,4TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C)[C@H](NS(=O)(=O)O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2270.4	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,4TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C)[C@H](N([Si](C)(C)C)S(=O)(=O)O)[C@@H](O)[C@@H]1O[Si](C)(C)C	2282.3	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,4TMS,isomer #6	C[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C)[C@H](N([Si](C)(C)C)S(=O)(=O)O[Si](C)(C)C)[C@@H](O)[C@@H]1O	2253.4	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,4TMS,isomer #7	C[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](NS(=O)(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2264.4	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,4TMS,isomer #8	C[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](N([Si](C)(C)C)S(=O)(=O)O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2305.7	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,4TMS,isomer #9	C[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](N([Si](C)(C)C)S(=O)(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2300.1	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,5TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C)[C@H](NS(=O)(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2268.6	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,5TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C)[C@H](NS(=O)(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2935.2	Standard non polar	33892256
N-Sulfo-D-glucosamine,5TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C)[C@H](NS(=O)(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2846.4	Standard polar	33892256
N-Sulfo-D-glucosamine,5TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C)[C@H](N([Si](C)(C)C)S(=O)(=O)O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2354.0	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,5TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C)[C@H](N([Si](C)(C)C)S(=O)(=O)O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2930.4	Standard non polar	33892256
N-Sulfo-D-glucosamine,5TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C)[C@H](N([Si](C)(C)C)S(=O)(=O)O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2871.4	Standard polar	33892256
N-Sulfo-D-glucosamine,5TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C)[C@H](N([Si](C)(C)C)S(=O)(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2340.9	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,5TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C)[C@H](N([Si](C)(C)C)S(=O)(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2903.1	Standard non polar	33892256
N-Sulfo-D-glucosamine,5TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C)[C@H](N([Si](C)(C)C)S(=O)(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2917.2	Standard polar	33892256
N-Sulfo-D-glucosamine,5TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C)[C@H](N([Si](C)(C)C)S(=O)(=O)O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2316.3	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,5TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C)[C@H](N([Si](C)(C)C)S(=O)(=O)O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2906.7	Standard non polar	33892256
N-Sulfo-D-glucosamine,5TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C)[C@H](N([Si](C)(C)C)S(=O)(=O)O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2895.1	Standard polar	33892256
N-Sulfo-D-glucosamine,5TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](N([Si](C)(C)C)S(=O)(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2334.0	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,5TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](N([Si](C)(C)C)S(=O)(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2918.4	Standard non polar	33892256
N-Sulfo-D-glucosamine,5TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](N([Si](C)(C)C)S(=O)(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2901.5	Standard polar	33892256
N-Sulfo-D-glucosamine,5TMS,isomer #6	C[Si](C)(C)O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1N([Si](C)(C)C)S(=O)(=O)O[Si](C)(C)C	2361.7	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,5TMS,isomer #6	C[Si](C)(C)O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1N([Si](C)(C)C)S(=O)(=O)O[Si](C)(C)C	2878.0	Standard non polar	33892256
N-Sulfo-D-glucosamine,5TMS,isomer #6	C[Si](C)(C)O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1N([Si](C)(C)C)S(=O)(=O)O[Si](C)(C)C	2870.7	Standard polar	33892256
N-Sulfo-D-glucosamine,6TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C)[C@H](N([Si](C)(C)C)S(=O)(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2369.4	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,6TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C)[C@H](N([Si](C)(C)C)S(=O)(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3029.5	Standard non polar	33892256
N-Sulfo-D-glucosamine,6TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C)[C@H](N([Si](C)(C)C)S(=O)(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2794.3	Standard polar	33892256
N-Sulfo-D-glucosamine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](NS(=O)(=O)O)[C@@H](O)[C@@H]1O	2489.1	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NS(=O)(=O)O	2427.5	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1NS(=O)(=O)O	2434.3	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](NS(=O)(=O)O)[C@H]1O	2433.0	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OS(=O)(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	2525.8	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N([C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O)S(=O)(=O)O	2529.1	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NS(=O)(=O)O)[C@@H](O)[C@@H]1O	2655.7	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](NS(=O)(=O)O)[C@H]1O[Si](C)(C)C(C)(C)C	2644.8	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1NS(=O)(=O)O[Si](C)(C)C(C)(C)C	2702.0	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1N([Si](C)(C)C(C)(C)C)S(=O)(=O)O	2736.8	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](NS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H]1O	2694.4	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](N([Si](C)(C)C(C)(C)C)S(=O)(=O)O)[C@H]1O	2737.8	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OS(=O)(=O)N([C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O)[Si](C)(C)C(C)(C)C	2743.3	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](NS(=O)(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	2681.5	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](NS(=O)(=O)O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	2676.8	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](NS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	2746.7	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](N([Si](C)(C)C(C)(C)C)S(=O)(=O)O)[C@@H](O)[C@@H]1O	2770.3	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NS(=O)(=O)O)[C@H]1O	2662.7	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1NS(=O)(=O)O	2655.0	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NS(=O)(=O)O[Si](C)(C)C(C)(C)C	2695.8	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N([Si](C)(C)C(C)(C)C)S(=O)(=O)O	2722.9	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NS(=O)(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	2869.3	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](N([Si](C)(C)C(C)(C)C)S(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	2967.0	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1NS(=O)(=O)O	2867.8	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H]1O	2892.6	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N([Si](C)(C)C(C)(C)C)S(=O)(=O)O)[C@H]1O	2923.6	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1NS(=O)(=O)O[Si](C)(C)C(C)(C)C	2880.9	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1N([Si](C)(C)C(C)(C)C)S(=O)(=O)O	2930.2	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N([Si](C)(C)C(C)(C)C)S(=O)(=O)O[Si](C)(C)C(C)(C)C	2925.2	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](NS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	2873.6	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](N([Si](C)(C)C(C)(C)C)S(=O)(=O)O)[C@H]1O[Si](C)(C)C(C)(C)C	2935.5	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1N([Si](C)(C)C(C)(C)C)S(=O)(=O)O[Si](C)(C)C(C)(C)C	2930.3	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NS(=O)(=O)O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	2876.0	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](N([Si](C)(C)C(C)(C)C)S(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H]1O	2938.9	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	2905.9	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N([Si](C)(C)C(C)(C)C)S(=O)(=O)O)[C@@H](O)[C@@H]1O	2926.8	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](NS(=O)(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	2880.4	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](NS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	2924.7	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](N([Si](C)(C)C(C)(C)C)S(=O)(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	2955.9	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](NS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	2915.0	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](N([Si](C)(C)C(C)(C)C)S(=O)(=O)O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	2950.6	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NS(=O)(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3083.3	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](N([Si](C)(C)C(C)(C)C)S(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3149.3	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1NS(=O)(=O)O[Si](C)(C)C(C)(C)C	3098.9	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)O[C@@H]1O[C@H](CO)[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)S(=O)(=O)O	3147.6	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N([Si](C)(C)C(C)(C)C)S(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H]1O	3130.7	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1N([Si](C)(C)C(C)(C)C)S(=O)(=O)O[Si](C)(C)C(C)(C)C	3128.1	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](N([Si](C)(C)C(C)(C)C)S(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3130.3	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NS(=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-Sulfo-D-glucosamine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N([Si](C)(C)C(C)(C)C)S(=O)(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3133.8	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3110.7	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N([Si](C)(C)C(C)(C)C)S(=O)(=O)O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3128.1	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N([Si](C)(C)C(C)(C)C)S(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3114.5	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](NS(=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	3108.4	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](N([Si](C)(C)C(C)(C)C)S(=O)(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3149.9	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](N([Si](C)(C)C(C)(C)C)S(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3148.0	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NS(=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	3308.4	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NS(=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	4325.0	Standard non polar	33892256
N-Sulfo-D-glucosamine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NS(=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	3204.8	Standard polar	33892256
N-Sulfo-D-glucosamine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N([Si](C)(C)C(C)(C)C)S(=O)(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3359.2	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N([Si](C)(C)C(C)(C)C)S(=O)(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4263.5	Standard non polar	33892256
N-Sulfo-D-glucosamine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N([Si](C)(C)C(C)(C)C)S(=O)(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3234.5	Standard polar	33892256
N-Sulfo-D-glucosamine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N([Si](C)(C)C(C)(C)C)S(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3350.1	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N([Si](C)(C)C(C)(C)C)S(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4260.5	Standard non polar	33892256
N-Sulfo-D-glucosamine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N([Si](C)(C)C(C)(C)C)S(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3256.5	Standard polar	33892256
N-Sulfo-D-glucosamine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N([Si](C)(C)C(C)(C)C)S(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3334.2	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N([Si](C)(C)C(C)(C)C)S(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4261.0	Standard non polar	33892256
N-Sulfo-D-glucosamine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N([Si](C)(C)C(C)(C)C)S(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3233.7	Standard polar	33892256
N-Sulfo-D-glucosamine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](N([Si](C)(C)C(C)(C)C)S(=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	3357.2	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](N([Si](C)(C)C(C)(C)C)S(=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	4287.3	Standard non polar	33892256
N-Sulfo-D-glucosamine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](O)[C@H](N([Si](C)(C)C(C)(C)C)S(=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	3241.4	Standard polar	33892256
N-Sulfo-D-glucosamine,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1O[C@H](CO)[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)S(=O)(=O)O[Si](C)(C)C(C)(C)C	3358.5	Semi standard non polar	33892256
N-Sulfo-D-glucosamine,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1O[C@H](CO)[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)S(=O)(=O)O[Si](C)(C)C(C)(C)C	4238.6	Standard non polar	33892256
N-Sulfo-D-glucosamine,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1O[C@H](CO)[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)S(=O)(=O)O[Si](C)(C)C(C)(C)C	3215.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-Sulfo-D-glucosamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4u-4940000000-f1177df811aad3e60337	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Sulfo-D-glucosamine GC-MS (4 TMS) - 70eV, Positive	splash10-00e9-7139450000-622c5d01b8aa44f9d597	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Sulfo-D-glucosamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Sulfo-D-glucosamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Sulfo-D-glucosamine 10V, Positive-QTOF	splash10-03di-1930000000-d8f58b6b8e1db71d7ce0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Sulfo-D-glucosamine 20V, Positive-QTOF	splash10-03dl-1950000000-1148cfb329ec18207ca2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Sulfo-D-glucosamine 40V, Positive-QTOF	splash10-000g-9400000000-9e0348d47c4f10432e41	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Sulfo-D-glucosamine 10V, Negative-QTOF	splash10-052r-9140000000-d89f189e462284b97b52	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Sulfo-D-glucosamine 20V, Negative-QTOF	splash10-01qd-9840000000-9d6931881edf0f15d067	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Sulfo-D-glucosamine 40V, Negative-QTOF	splash10-0032-9000000000-3254059c9b10d5a0b8d2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Sulfo-D-glucosamine 10V, Positive-QTOF	splash10-03dl-0090000000-54ffc944000a5345d13c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Sulfo-D-glucosamine 20V, Positive-QTOF	splash10-03di-1090000000-9eaf3bb8495c68cf3a09	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Sulfo-D-glucosamine 40V, Positive-QTOF	splash10-01ot-9200000000-326ccfacfba871aef687	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Sulfo-D-glucosamine 10V, Negative-QTOF	splash10-0a4i-0290000000-ef8bde620f332acddf80	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Sulfo-D-glucosamine 20V, Negative-QTOF	splash10-001i-9830000000-ab1b091e0b74f46dbd59	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Sulfo-D-glucosamine 40V, Negative-QTOF	splash10-001i-9100000000-3f99ccf5f9eedc58f156	2021-09-24	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 (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022646

KNApSAcK ID

Not Available

Chemspider ID

388505

KEGG Compound ID

C01075

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

6267

PubChem Compound

439388

PDB ID

Not Available

ChEBI ID

16702

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Enzymes

Enzyme Details

1. N-sulphoglucosamine sulphohydrolase

General function:: Inorganic ion transport and metabolism
Specific function:: Not Available
Gene Name:: SGSH
Uniprot ID:: P51688
Molecular weight:: 56694.875

Reactions

N-Sulfo-D-glucosamine + Water → Glucosamine + Oat gum	details

Showing metabocard for N-Sulfo-D-glucosamine (HMDB0001481)

MOL for HMDB0001481 (N-Sulfo-D-glucosamine)

3D MOL for HMDB0001481 (N-Sulfo-D-glucosamine)

3D SDF for HMDB0001481 (N-Sulfo-D-glucosamine)

3D-SDF for HMDB0001481 (N-Sulfo-D-glucosamine)

PDB for HMDB0001481 (N-Sulfo-D-glucosamine)

3D PDB for HMDB0001481 (N-Sulfo-D-glucosamine)

SMILES for HMDB0001481 (N-Sulfo-D-glucosamine)

INCHI for HMDB0001481 (N-Sulfo-D-glucosamine)

Structure for HMDB0001481 (N-Sulfo-D-glucosamine)

3D Structure for HMDB0001481 (N-Sulfo-D-glucosamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions