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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (5) Show 5 proteins XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2022-09-22 18:34:14 UTC

HMDB ID

HMDB0000781

Secondary Accession Numbers

HMDB00781

Metabolite Identification

Common Name

N-Acetylgalactosamine 4-sulphate

Description

Also known as GalNAc4S, this molecule is a key component of dermatan, keratan and chondroitin sulfate. It is also a substrate for the enzyme N-acteylgalactosamine-4-sulphate transferase. This molecule is found in elevated concentrations in the urine of patients suffering from muchopolysaccharidosis type III, IV and VI. Levels are typically 300-400 times normal values. GalNAc4S is thought to be derived from the action of beta-N-acetylhexosaminidase on sulphated GlcNAc or GalNAc residues at the non-reducing end of keratan sulphate, dermatan sulphate or chondroitin sulphate.

Structure

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

HMDB0000781
     RDKit          3D
N-Acetylgalactosamine 4-sulphate
 34 34  0  0  0  0  0  0  0  0999 V2000
    4.5667   -0.7997    0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1941   -0.2578    0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7913    0.5133    1.4953 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3073   -0.5733   -0.4607 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807   -0.0868   -0.5963 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7025    0.6301   -1.8662 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3740    1.8599   -1.9551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5938    0.8306   -2.1653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5499    0.6721   -1.2163 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8042    1.9465   -0.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2241    2.9873   -1.2307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3876   -0.5202   -0.3281 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4652   -0.1044    1.0149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6604   -0.9083    1.8441 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.1236   -2.0644    2.6521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6123   -1.4862    0.8290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5149    0.0938    2.8817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0592   -1.2109   -0.5001 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2420   -2.0757    0.5187 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6563   -1.8005    0.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3442   -0.0988    0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7605   -0.9857    1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665   -1.2297   -1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7669    0.5778    0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1560    0.0090   -2.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2817    2.1264   -2.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5262    0.5053   -1.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6326    1.7640    0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8905    2.3007    0.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573    3.6039   -0.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1741   -1.2938   -0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4232   -0.2931    2.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0704   -1.6972   -1.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2214   -2.9341    0.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 12 18  1  0
 18 19  1  0
 18  5  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  5 24  1  1
  6 25  1  6
  7 26  1  0
  9 27  1  6
 10 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  6
 17 32  1  0
 18 33  1  6
 19 34  1  0
M  END


  Mrv1652305271900222D          

 19 19  0  0  1  0            999 V2000
    6.3523   -7.4984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6707   -6.2609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9562   -6.6734    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6707   -5.4359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2417   -6.2609    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9562   -5.0234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2417   -5.4359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9562   -7.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6707   -7.9109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3852   -5.0234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5273   -5.0234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5273   -6.6734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5273   -7.4984    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7022   -7.4984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5273   -8.3234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9562   -4.1984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2417   -3.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2417   -2.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5273   -4.1984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  3  8  1  6  0  0  0
  9  8  1  0  0  0  0
  4 10  1  6  0  0  0
  7 11  1  6  0  0  0
  5 12  1  6  0  0  0
 13 12  1  0  0  0  0
  1 13  2  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
  6 16  1  1  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000781

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
WHCJUIFHMJFEFZ-UIAUGNHASA-N

> <FORMULA>
C8H15NO9S

> <MOLECULAR_WEIGHT>
301.271

> <EXACT_MASS>
301.046751773

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
25.949935776389268

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3R,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-2.04

> <JCHEM_LOGP>
-4.920668676521459

> <ALOGPS_LOGS>
-0.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.463895971777568

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.0335881928679234

> <JCHEM_PKA_STRONGEST_BASIC>
-1.388425744710882

> <JCHEM_POLAR_SURFACE_AREA>
162.62

> <JCHEM_REFRACTIVITY>
57.0165

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.29e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000781
     RDKit          3D
N-Acetylgalactosamine 4-sulphate
 34 34  0  0  0  0  0  0  0  0999 V2000
    4.5667   -0.7997    0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1941   -0.2578    0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7913    0.5133    1.4953 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3073   -0.5733   -0.4607 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807   -0.0868   -0.5963 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7025    0.6301   -1.8662 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3740    1.8599   -1.9551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5938    0.8306   -2.1653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5499    0.6721   -1.2163 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8042    1.9465   -0.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2241    2.9873   -1.2307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3876   -0.5202   -0.3281 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4652   -0.1044    1.0149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6604   -0.9083    1.8441 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.1236   -2.0644    2.6521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6123   -1.4862    0.8290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5149    0.0938    2.8817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0592   -1.2109   -0.5001 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2420   -2.0757    0.5187 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6563   -1.8005    0.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3442   -0.0988    0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7605   -0.9857    1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665   -1.2297   -1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7669    0.5778    0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1560    0.0090   -2.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2817    2.1264   -2.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5262    0.5053   -1.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6326    1.7640    0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8905    2.3007    0.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573    3.6039   -0.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1741   -1.2938   -0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4232   -0.2931    2.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0704   -1.6972   -1.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2214   -2.9341    0.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 12 18  1  0
 18 19  1  0
 18  5  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  5 24  1  1
  6 25  1  6
  7 26  1  0
  9 27  1  6
 10 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  6
 17 32  1  0
 18 33  1  6
 19 34  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  O   UNK     0      11.858 -13.997   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      14.319 -11.687   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      12.985 -12.457   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.319 -10.147   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.651 -11.687   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.985  -9.377   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.651 -10.147   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.985 -13.997   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      14.319 -14.767   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      15.652  -9.377   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      10.318  -9.377   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      10.318 -12.457   0.000  0.00  0.00           O+0
HETATM   13  S   UNK     0      10.318 -13.997   0.000  0.00  0.00           S+0
HETATM   14  O   UNK     0       8.777 -13.997   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      10.318 -15.537   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      12.985  -7.837   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      11.651  -7.067   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.651  -5.527   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.318  -7.837   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5    8                                                  
CONECT    4    2    6   10                                                  
CONECT    5    3    7   12                                                  
CONECT    6    4    7   16                                                  
CONECT    7    5    6   11                                                  
CONECT    8    3    9                                                       
CONECT    9    8                                                            
CONECT   10    4                                                            
CONECT   11    7                                                            
CONECT   12    5   13                                                       
CONECT   13   12    1   14   15                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    6   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

COMPND    HMDB0000781
HETATM    1  C1  UNL     1       4.567  -0.800   0.679  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.194  -0.258   0.596  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.791   0.513   1.495  1.00  0.00           O  
HETATM    4  N1  UNL     1       2.307  -0.573  -0.461  1.00  0.00           N  
HETATM    5  C3  UNL     1       0.981  -0.087  -0.596  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.703   0.630  -1.866  1.00  0.00           C  
HETATM    7  O2  UNL     1       1.374   1.860  -1.955  1.00  0.00           O  
HETATM    8  O3  UNL     1      -0.594   0.831  -2.165  1.00  0.00           O  
HETATM    9  C5  UNL     1      -1.550   0.672  -1.216  1.00  0.00           C  
HETATM   10  C6  UNL     1      -1.804   1.946  -0.406  1.00  0.00           C  
HETATM   11  O4  UNL     1      -2.224   2.987  -1.231  1.00  0.00           O  
HETATM   12  C7  UNL     1      -1.388  -0.520  -0.328  1.00  0.00           C  
HETATM   13  O5  UNL     1      -1.465  -0.104   1.015  1.00  0.00           O  
HETATM   14  S1  UNL     1      -2.660  -0.908   1.844  1.00  0.00           S  
HETATM   15  O6  UNL     1      -2.124  -2.064   2.652  1.00  0.00           O  
HETATM   16  O7  UNL     1      -3.612  -1.486   0.829  1.00  0.00           O  
HETATM   17  O8  UNL     1      -3.515   0.094   2.882  1.00  0.00           O  
HETATM   18  C8  UNL     1      -0.059  -1.211  -0.500  1.00  0.00           C  
HETATM   19  O9  UNL     1       0.242  -2.076   0.519  1.00  0.00           O  
HETATM   20  H1  UNL     1       4.656  -1.801   0.203  1.00  0.00           H  
HETATM   21  H2  UNL     1       5.344  -0.099   0.344  1.00  0.00           H  
HETATM   22  H3  UNL     1       4.761  -0.986   1.775  1.00  0.00           H  
HETATM   23  H4  UNL     1       2.666  -1.230  -1.215  1.00  0.00           H  
HETATM   24  H5  UNL     1       0.767   0.578   0.264  1.00  0.00           H  
HETATM   25  H6  UNL     1       1.156   0.009  -2.696  1.00  0.00           H  
HETATM   26  H7  UNL     1       1.282   2.126  -2.923  1.00  0.00           H  
HETATM   27  H8  UNL     1      -2.526   0.505  -1.767  1.00  0.00           H  
HETATM   28  H9  UNL     1      -2.633   1.764   0.310  1.00  0.00           H  
HETATM   29  H10 UNL     1      -0.890   2.301   0.103  1.00  0.00           H  
HETATM   30  H11 UNL     1      -2.857   3.604  -0.795  1.00  0.00           H  
HETATM   31  H12 UNL     1      -2.174  -1.294  -0.459  1.00  0.00           H  
HETATM   32  H13 UNL     1      -4.423  -0.293   2.979  1.00  0.00           H  
HETATM   33  H14 UNL     1      -0.070  -1.697  -1.498  1.00  0.00           H  
HETATM   34  H15 UNL     1      -0.221  -2.934   0.339  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3    3    4
CONECT    4    5   23
CONECT    5    6   18   24
CONECT    6    7    8   25
CONECT    7   26
CONECT    8    9
CONECT    9   10   12   27
CONECT   10   11   28   29
CONECT   11   30
CONECT   12   13   18   31
CONECT   13   14
CONECT   14   15   15   16   16
CONECT   14   17
CONECT   17   32
CONECT   18   19   33
CONECT   19   34
END

HMDB0000781
     RDKit          3D
N-Acetylgalactosamine 4-sulphate
 34 34  0  0  0  0  0  0  0  0999 V2000
    4.5667   -0.7997    0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1941   -0.2578    0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7913    0.5133    1.4953 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3073   -0.5733   -0.4607 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807   -0.0868   -0.5963 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7025    0.6301   -1.8662 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3740    1.8599   -1.9551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5938    0.8306   -2.1653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5499    0.6721   -1.2163 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8042    1.9465   -0.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2241    2.9873   -1.2307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3876   -0.5202   -0.3281 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4652   -0.1044    1.0149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6604   -0.9083    1.8441 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.1236   -2.0644    2.6521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6123   -1.4862    0.8290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5149    0.0938    2.8817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0592   -1.2109   -0.5001 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2420   -2.0757    0.5187 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6563   -1.8005    0.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3442   -0.0988    0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7605   -0.9857    1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665   -1.2297   -1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7669    0.5778    0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1560    0.0090   -2.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2817    2.1264   -2.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5262    0.5053   -1.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6326    1.7640    0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8905    2.3007    0.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573    3.6039   -0.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1741   -1.2938   -0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4232   -0.2931    2.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0704   -1.6972   -1.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2214   -2.9341    0.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 12 18  1  0
 18 19  1  0
 18  5  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  5 24  1  1
  6 25  1  6
  7 26  1  0
  9 27  1  6
 10 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  6
 17 32  1  0
 18 33  1  6
 19 34  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
N-Acetyl-beta-D-galactosamine 4-sulphate	ChEBI
2-(Acetylamino)-2-deoxy-4-O-sulfO-beta-D-galactopyranose	ChEBI
2-Deoxy-2-acetamido-beta-D-galactose-4-sulfate	ChEBI
beta-D-GalpNAc4S	ChEBI
N-Acetyl-beta-D-galactosamine 4-sulfuric acid	ChEBI
N-Acetyl-b-D-galactosamine 4-sulfate	Generator
N-Acetyl-b-D-galactosamine 4-sulfuric acid	Generator
N-Acetyl-b-D-galactosamine 4-sulphate	Generator
N-Acetyl-b-D-galactosamine 4-sulphuric acid	Generator
N-Acetyl-beta-D-galactosamine 4-sulfate	Generator
N-Acetyl-beta-D-galactosamine 4-sulphuric acid	Generator
N-Acetyl-β-D-galactosamine 4-sulfate	Generator
N-Acetyl-β-D-galactosamine 4-sulfuric acid	Generator
N-Acetyl-β-D-galactosamine 4-sulphate	Generator
N-Acetyl-β-D-galactosamine 4-sulphuric acid	Generator
2-(Acetylamino)-2-deoxy-4-O-sulfO-b-D-galactopyranose	Generator
2-(Acetylamino)-2-deoxy-4-O-sulfO-β-D-galactopyranose	Generator
2-(Acetylamino)-2-deoxy-4-O-sulphO-b-D-galactopyranose	Generator
2-(Acetylamino)-2-deoxy-4-O-sulphO-beta-D-galactopyranose	Generator
2-(Acetylamino)-2-deoxy-4-O-sulphO-β-D-galactopyranose	Generator
2-Deoxy-2-acetamido-b-D-galactose-4-sulfate	Generator
2-Deoxy-2-acetamido-b-D-galactose-4-sulfuric acid	Generator
2-Deoxy-2-acetamido-b-D-galactose-4-sulphate	Generator
2-Deoxy-2-acetamido-b-D-galactose-4-sulphuric acid	Generator
2-Deoxy-2-acetamido-beta-D-galactose-4-sulfuric acid	Generator
2-Deoxy-2-acetamido-beta-D-galactose-4-sulphate	Generator
2-Deoxy-2-acetamido-beta-D-galactose-4-sulphuric acid	Generator
2-Deoxy-2-acetamido-β-D-galactose-4-sulfate	Generator
2-Deoxy-2-acetamido-β-D-galactose-4-sulfuric acid	Generator
2-Deoxy-2-acetamido-β-D-galactose-4-sulphate	Generator
2-Deoxy-2-acetamido-β-D-galactose-4-sulphuric acid	Generator
b-D-GalpNAc4S	Generator
Β-D-galpnac4S	Generator
N-Acetylgalactosamine 4-sulfate	Generator
N-Acetylgalactosamine 4-sulfuric acid	Generator
N-Acetylgalactosamine 4-sulphuric acid	Generator
2-(Acetylamino)-2-deoxy-D-galactose 4-(hydrogen sulfate)	HMDB
2-(Acetylamino)-2-deoxy-D-galactose 4-(hydrogen sulphate)	HMDB
GalNAc4S	HMDB
N-Acetyl-D-galactosamine 4-sulfate	HMDB
N-Acetyl-D-galactosamine 4-sulphate	HMDB
N-Acetylgalactosamine-4-sulfate	HMDB
N-Acetylgalactosamine-4-sulphate	HMDB
NAG-4-S	HMDB
N-[(2R,3R,4R,5R,6R)-2,4-Dihydroxy-6-(hydroxymethyl)-5-(sulfooxy)oxan-3-yl]ethanimidate	HMDB
N-[(2R,3R,4R,5R,6R)-2,4-Dihydroxy-6-(hydroxymethyl)-5-(sulphooxy)oxan-3-yl]ethanimidate	HMDB
N-[(2R,3R,4R,5R,6R)-2,4-Dihydroxy-6-(hydroxymethyl)-5-(sulphooxy)oxan-3-yl]ethanimidic acid	HMDB

Chemical Formula

C₈H₁₅NO₉S

Average Molecular Weight

301.271

Monoisotopic Molecular Weight

301.046751773

IUPAC Name

[(2R,3R,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxidanesulfonic acid

Traditional Name

[(2R,3R,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxidanesulfonic acid

CAS Registry Number

45233-43-0

SMILES

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

InChI Identifier

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

InChI Key

WHCJUIFHMJFEFZ-UIAUGNHASA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Acylaminosugars

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (PMID: 23163809)

Source

Endogenous

Endogenous (HMDB: HMDB0000781)

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)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

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)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Industrial application

Pharmaceutical industry

Pharmaceutical (HMDB: HMDB0000781)

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	42.9 g/L	ALOGPS
logP	-2	ALOGPS
logP	-4.9	ChemAxon
logS	-0.85	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	162.62 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	57.02 m³·mol⁻¹	ChemAxon
Polarizability	25.95 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]+	164.177	31661259
DarkChem	[M-H]-	157.739	31661259
AllCCS	[M+H]+	164.643	32859911
AllCCS	[M-H]-	157.642	32859911
DeepCCS	[M+H]+	160.236	30932474
DeepCCS	[M-H]-	157.841	30932474
DeepCCS	[M-2H]-	192.194	30932474
DeepCCS	[M+Na]+	166.93	30932474
AllCCS	[M+H]+	164.6	32859911
AllCCS	[M+H-H2O]+	161.4	32859911
AllCCS	[M+NH4]+	167.7	32859911
AllCCS	[M+Na]+	168.5	32859911
AllCCS	[M-H]-	157.6	32859911
AllCCS	[M+Na-2H]-	157.7	32859911
AllCCS	[M+HCOO]-	157.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.41 minutes	32390414
Predicted by Siyang on May 30, 2022	10.5432 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.73 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	250.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	842.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	253.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	46.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	165.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	63.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	273.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	266.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	692.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	607.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	61.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	983.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	198.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	229.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	541.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	275.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	341.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Acetylgalactosamine 4-sulphate	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](OS(O)(=O)=O)[C@@H]1O	4230.1	Standard polar	33892256
N-Acetylgalactosamine 4-sulphate	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](OS(O)(=O)=O)[C@@H]1O	2102.6	Standard non polar	33892256
N-Acetylgalactosamine 4-sulphate	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](OS(O)(=O)=O)[C@@H]1O	2572.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Acetylgalactosamine 4-sulphate,1TMS,isomer #1	CC(=O)N[C@H]1[C@H](O[Si](C)(C)C)O[C@H](CO)[C@H](OS(=O)(=O)O)[C@@H]1O	2305.1	Semi standard non polar	33892256
N-Acetylgalactosamine 4-sulphate,1TMS,isomer #2	CC(=O)N[C@H]1[C@H](O)O[C@H](CO[Si](C)(C)C)[C@H](OS(=O)(=O)O)[C@@H]1O	2300.6	Semi standard non polar	33892256
N-Acetylgalactosamine 4-sulphate,1TMS,isomer #3	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](OS(=O)(=O)O)[C@@H]1O[Si](C)(C)C	2303.0	Semi standard non polar	33892256
N-Acetylgalactosamine 4-sulphate,1TMS,isomer #4	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O	2321.5	Semi standard non polar	33892256
N-Acetylgalactosamine 4-sulphate,1TMS,isomer #5	CC(=O)N([C@H]1[C@H](O)O[C@H](CO)[C@H](OS(=O)(=O)O)[C@@H]1O)[Si](C)(C)C	2300.1	Semi standard non polar	33892256
N-Acetylgalactosamine 4-sulphate,2TMS,isomer #1	CC(=O)N[C@H]1[C@H](O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@H](OS(=O)(=O)O)[C@@H]1O	2300.4	Semi standard non polar	33892256
N-Acetylgalactosamine 4-sulphate,2TMS,isomer #10	CC(=O)N([C@H]1[C@H](O)O[C@H](CO)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	2360.5	Semi standard non polar	33892256
N-Acetylgalactosamine 4-sulphate,2TMS,isomer #2	CC(=O)N[C@H]1[C@H](O[Si](C)(C)C)O[C@H](CO)[C@H](OS(=O)(=O)O)[C@@H]1O[Si](C)(C)C	2314.6	Semi standard non polar	33892256
N-Acetylgalactosamine 4-sulphate,2TMS,isomer #3	CC(=O)N[C@H]1[C@H](O[Si](C)(C)C)O[C@H](CO)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O	2336.1	Semi standard non polar	33892256
N-Acetylgalactosamine 4-sulphate,2TMS,isomer #4	CC(=O)N([C@H]1[C@H](O[Si](C)(C)C)O[C@H](CO)[C@H](OS(=O)(=O)O)[C@@H]1O)[Si](C)(C)C	2331.3	Semi standard non polar	33892256
N-Acetylgalactosamine 4-sulphate,2TMS,isomer #5	CC(=O)N[C@H]1[C@H](O)O[C@H](CO[Si](C)(C)C)[C@H](OS(=O)(=O)O)[C@@H]1O[Si](C)(C)C	2318.7	Semi standard non polar	33892256
N-Acetylgalactosamine 4-sulphate,2TMS,isomer #6	CC(=O)N[C@H]1[C@H](O)O[C@H](CO[Si](C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O	2346.7	Semi standard non polar	33892256
N-Acetylgalactosamine 4-sulphate,2TMS,isomer #7	CC(=O)N([C@H]1[C@H](O)O[C@H](CO[Si](C)(C)C)[C@H](OS(=O)(=O)O)[C@@H]1O)[Si](C)(C)C	2349.5	Semi standard non polar	33892256
N-Acetylgalactosamine 4-sulphate,2TMS,isomer #8	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2341.5	Semi standard non polar	33892256
N-Acetylgalactosamine 4-sulphate,2TMS,isomer #9	CC(=O)N([C@H]1[C@H](O)O[C@H](CO)[C@H](OS(=O)(=O)O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2336.3	Semi standard non polar	33892256
N-Acetylgalactosamine 4-sulphate,3TMS,isomer #1	CC(=O)N[C@H]1[C@H](O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@H](OS(=O)(=O)O)[C@@H]1O[Si](C)(C)C	2353.3	Semi standard non polar	33892256
N-Acetylgalactosamine 4-sulphate,3TMS,isomer #10	CC(=O)N([C@H]1[C@H](O)O[C@H](CO)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2389.7	Semi standard non polar	33892256
N-Acetylgalactosamine 4-sulphate,3TMS,isomer #2	CC(=O)N[C@H]1[C@H](O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O	2359.0	Semi standard non polar	33892256
N-Acetylgalactosamine 4-sulphate,3TMS,isomer #3	CC(=O)N([C@H]1[C@H](O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@H](OS(=O)(=O)O)[C@@H]1O)[Si](C)(C)C	2351.5	Semi standard non polar	33892256
N-Acetylgalactosamine 4-sulphate,3TMS,isomer #4	CC(=O)N[C@H]1[C@H](O[Si](C)(C)C)O[C@H](CO)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2383.4	Semi standard non polar	33892256
N-Acetylgalactosamine 4-sulphate,3TMS,isomer #5	CC(=O)N([C@H]1[C@H](O[Si](C)(C)C)O[C@H](CO)[C@H](OS(=O)(=O)O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2363.2	Semi standard non polar	33892256
N-Acetylgalactosamine 4-sulphate,3TMS,isomer #6	CC(=O)N([C@H]1[C@H](O[Si](C)(C)C)O[C@H](CO)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	2377.8	Semi standard non polar	33892256
N-Acetylgalactosamine 4-sulphate,3TMS,isomer #7	CC(=O)N[C@H]1[C@H](O)O[C@H](CO[Si](C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2380.5	Semi standard non polar	33892256
N-Acetylgalactosamine 4-sulphate,3TMS,isomer #8	CC(=O)N([C@H]1[C@H](O)O[C@H](CO[Si](C)(C)C)[C@H](OS(=O)(=O)O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2372.5	Semi standard non polar	33892256
N-Acetylgalactosamine 4-sulphate,3TMS,isomer #9	CC(=O)N([C@H]1[C@H](O)O[C@H](CO[Si](C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	2391.2	Semi standard non polar	33892256
N-Acetylgalactosamine 4-sulphate,4TMS,isomer #1	CC(=O)N[C@H]1[C@H](O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2391.8	Semi standard non polar	33892256
N-Acetylgalactosamine 4-sulphate,4TMS,isomer #1	CC(=O)N[C@H]1[C@H](O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3025.3	Standard non polar	33892256
N-Acetylgalactosamine 4-sulphate,4TMS,isomer #1	CC(=O)N[C@H]1[C@H](O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3243.2	Standard polar	33892256
N-Acetylgalactosamine 4-sulphate,4TMS,isomer #2	CC(=O)N([C@H]1[C@H](O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@H](OS(=O)(=O)O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2390.6	Semi standard non polar	33892256
N-Acetylgalactosamine 4-sulphate,4TMS,isomer #2	CC(=O)N([C@H]1[C@H](O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@H](OS(=O)(=O)O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2861.7	Standard non polar	33892256
N-Acetylgalactosamine 4-sulphate,4TMS,isomer #2	CC(=O)N([C@H]1[C@H](O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@H](OS(=O)(=O)O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	3181.3	Standard polar	33892256
N-Acetylgalactosamine 4-sulphate,4TMS,isomer #3	CC(=O)N([C@H]1[C@H](O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	2394.0	Semi standard non polar	33892256
N-Acetylgalactosamine 4-sulphate,4TMS,isomer #3	CC(=O)N([C@H]1[C@H](O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	3053.6	Standard non polar	33892256
N-Acetylgalactosamine 4-sulphate,4TMS,isomer #3	CC(=O)N([C@H]1[C@H](O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	3172.7	Standard polar	33892256
N-Acetylgalactosamine 4-sulphate,4TMS,isomer #4	CC(=O)N([C@H]1[C@H](O[Si](C)(C)C)O[C@H](CO)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2419.0	Semi standard non polar	33892256
N-Acetylgalactosamine 4-sulphate,4TMS,isomer #4	CC(=O)N([C@H]1[C@H](O[Si](C)(C)C)O[C@H](CO)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	3025.2	Standard non polar	33892256
N-Acetylgalactosamine 4-sulphate,4TMS,isomer #4	CC(=O)N([C@H]1[C@H](O[Si](C)(C)C)O[C@H](CO)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	3132.9	Standard polar	33892256
N-Acetylgalactosamine 4-sulphate,4TMS,isomer #5	CC(=O)N([C@H]1[C@H](O)O[C@H](CO[Si](C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2413.0	Semi standard non polar	33892256
N-Acetylgalactosamine 4-sulphate,4TMS,isomer #5	CC(=O)N([C@H]1[C@H](O)O[C@H](CO[Si](C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	3041.3	Standard non polar	33892256
N-Acetylgalactosamine 4-sulphate,4TMS,isomer #5	CC(=O)N([C@H]1[C@H](O)O[C@H](CO[Si](C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	3178.8	Standard polar	33892256
N-Acetylgalactosamine 4-sulphate,5TMS,isomer #1	CC(=O)N([C@H]1[C@H](O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2429.1	Semi standard non polar	33892256
N-Acetylgalactosamine 4-sulphate,5TMS,isomer #1	CC(=O)N([C@H]1[C@H](O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	3196.6	Standard non polar	33892256
N-Acetylgalactosamine 4-sulphate,5TMS,isomer #1	CC(=O)N([C@H]1[C@H](O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2964.8	Standard polar	33892256
N-Acetylgalactosamine 4-sulphate,1TBDMS,isomer #1	CC(=O)N[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@H](OS(=O)(=O)O)[C@@H]1O	2541.3	Semi standard non polar	33892256
N-Acetylgalactosamine 4-sulphate,1TBDMS,isomer #2	CC(=O)N[C@H]1[C@H](O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O)[C@@H]1O	2573.8	Semi standard non polar	33892256
N-Acetylgalactosamine 4-sulphate,1TBDMS,isomer #3	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](OS(=O)(=O)O)[C@@H]1O[Si](C)(C)C(C)(C)C	2552.1	Semi standard non polar	33892256
N-Acetylgalactosamine 4-sulphate,1TBDMS,isomer #4	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O	2580.2	Semi standard non polar	33892256
N-Acetylgalactosamine 4-sulphate,1TBDMS,isomer #5	CC(=O)N([C@H]1[C@H](O)O[C@H](CO)[C@H](OS(=O)(=O)O)[C@@H]1O)[Si](C)(C)C(C)(C)C	2555.4	Semi standard non polar	33892256
N-Acetylgalactosamine 4-sulphate,2TBDMS,isomer #1	CC(=O)N[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O)[C@@H]1O	2765.5	Semi standard non polar	33892256
N-Acetylgalactosamine 4-sulphate,2TBDMS,isomer #10	CC(=O)N([C@H]1[C@H](O)O[C@H](CO)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O)[Si](C)(C)C(C)(C)C	2793.9	Semi standard non polar	33892256
N-Acetylgalactosamine 4-sulphate,2TBDMS,isomer #2	CC(=O)N[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@H](OS(=O)(=O)O)[C@@H]1O[Si](C)(C)C(C)(C)C	2755.8	Semi standard non polar	33892256
N-Acetylgalactosamine 4-sulphate,2TBDMS,isomer #3	CC(=O)N[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O	2798.7	Semi standard non polar	33892256
N-Acetylgalactosamine 4-sulphate,2TBDMS,isomer #4	CC(=O)N([C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@H](OS(=O)(=O)O)[C@@H]1O)[Si](C)(C)C(C)(C)C	2773.3	Semi standard non polar	33892256
N-Acetylgalactosamine 4-sulphate,2TBDMS,isomer #5	CC(=O)N[C@H]1[C@H](O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O)[C@@H]1O[Si](C)(C)C(C)(C)C	2791.5	Semi standard non polar	33892256
N-Acetylgalactosamine 4-sulphate,2TBDMS,isomer #6	CC(=O)N[C@H]1[C@H](O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O	2829.4	Semi standard non polar	33892256
N-Acetylgalactosamine 4-sulphate,2TBDMS,isomer #7	CC(=O)N([C@H]1[C@H](O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O)[C@@H]1O)[Si](C)(C)C(C)(C)C	2819.6	Semi standard non polar	33892256
N-Acetylgalactosamine 4-sulphate,2TBDMS,isomer #8	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	2811.2	Semi standard non polar	33892256
N-Acetylgalactosamine 4-sulphate,2TBDMS,isomer #9	CC(=O)N([C@H]1[C@H](O)O[C@H](CO)[C@H](OS(=O)(=O)O)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2779.0	Semi standard non polar	33892256
N-Acetylgalactosamine 4-sulphate,3TBDMS,isomer #1	CC(=O)N[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O)[C@@H]1O[Si](C)(C)C(C)(C)C	2989.9	Semi standard non polar	33892256
N-Acetylgalactosamine 4-sulphate,3TBDMS,isomer #10	CC(=O)N([C@H]1[C@H](O)O[C@H](CO)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2992.1	Semi standard non polar	33892256
N-Acetylgalactosamine 4-sulphate,3TBDMS,isomer #2	CC(=O)N[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O	3010.2	Semi standard non polar	33892256
N-Acetylgalactosamine 4-sulphate,3TBDMS,isomer #3	CC(=O)N([C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O)[C@@H]1O)[Si](C)(C)C(C)(C)C	3003.1	Semi standard non polar	33892256
N-Acetylgalactosamine 4-sulphate,3TBDMS,isomer #4	CC(=O)N[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	2992.9	Semi standard non polar	33892256
N-Acetylgalactosamine 4-sulphate,3TBDMS,isomer #5	CC(=O)N([C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@H](OS(=O)(=O)O)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3003.6	Semi standard non polar	33892256
N-Acetylgalactosamine 4-sulphate,3TBDMS,isomer #6	CC(=O)N([C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O)[Si](C)(C)C(C)(C)C	2988.0	Semi standard non polar	33892256
N-Acetylgalactosamine 4-sulphate,3TBDMS,isomer #7	CC(=O)N[C@H]1[C@H](O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3037.7	Semi standard non polar	33892256
N-Acetylgalactosamine 4-sulphate,3TBDMS,isomer #8	CC(=O)N([C@H]1[C@H](O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3016.8	Semi standard non polar	33892256
N-Acetylgalactosamine 4-sulphate,3TBDMS,isomer #9	CC(=O)N([C@H]1[C@H](O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O)[Si](C)(C)C(C)(C)C	3034.0	Semi standard non polar	33892256
N-Acetylgalactosamine 4-sulphate,4TBDMS,isomer #1	CC(=O)N[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3225.7	Semi standard non polar	33892256
N-Acetylgalactosamine 4-sulphate,4TBDMS,isomer #1	CC(=O)N[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4151.3	Standard non polar	33892256
N-Acetylgalactosamine 4-sulphate,4TBDMS,isomer #1	CC(=O)N[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3455.6	Standard polar	33892256
N-Acetylgalactosamine 4-sulphate,4TBDMS,isomer #2	CC(=O)N([C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3229.2	Semi standard non polar	33892256
N-Acetylgalactosamine 4-sulphate,4TBDMS,isomer #2	CC(=O)N([C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3805.7	Standard non polar	33892256
N-Acetylgalactosamine 4-sulphate,4TBDMS,isomer #2	CC(=O)N([C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3419.9	Standard polar	33892256
N-Acetylgalactosamine 4-sulphate,4TBDMS,isomer #3	CC(=O)N([C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O)[Si](C)(C)C(C)(C)C	3216.9	Semi standard non polar	33892256
N-Acetylgalactosamine 4-sulphate,4TBDMS,isomer #3	CC(=O)N([C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O)[Si](C)(C)C(C)(C)C	4160.6	Standard non polar	33892256
N-Acetylgalactosamine 4-sulphate,4TBDMS,isomer #3	CC(=O)N([C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O)[Si](C)(C)C(C)(C)C	3394.3	Standard polar	33892256
N-Acetylgalactosamine 4-sulphate,4TBDMS,isomer #4	CC(=O)N([C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3222.3	Semi standard non polar	33892256
N-Acetylgalactosamine 4-sulphate,4TBDMS,isomer #4	CC(=O)N([C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4140.2	Standard non polar	33892256
N-Acetylgalactosamine 4-sulphate,4TBDMS,isomer #4	CC(=O)N([C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3366.0	Standard polar	33892256
N-Acetylgalactosamine 4-sulphate,4TBDMS,isomer #5	CC(=O)N([C@H]1[C@H](O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3232.7	Semi standard non polar	33892256
N-Acetylgalactosamine 4-sulphate,4TBDMS,isomer #5	CC(=O)N([C@H]1[C@H](O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4150.2	Standard non polar	33892256
N-Acetylgalactosamine 4-sulphate,4TBDMS,isomer #5	CC(=O)N([C@H]1[C@H](O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3403.2	Standard polar	33892256
N-Acetylgalactosamine 4-sulphate,5TBDMS,isomer #1	CC(=O)N([C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3446.7	Semi standard non polar	33892256
N-Acetylgalactosamine 4-sulphate,5TBDMS,isomer #1	CC(=O)N([C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4514.6	Standard non polar	33892256
N-Acetylgalactosamine 4-sulphate,5TBDMS,isomer #1	CC(=O)N([C@H]1[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3332.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylgalactosamine 4-sulphate GC-MS (Non-derivatized) - 70eV, Positive	splash10-05gr-5690000000-9999f4a9ad628f920f6e	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylgalactosamine 4-sulphate GC-MS (3 TMS) - 70eV, Positive	splash10-0uk9-7274790000-51356389c283408fe702	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylgalactosamine 4-sulphate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylgalactosamine 4-sulphate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylgalactosamine 4-sulphate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylgalactosamine 4-sulphate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylgalactosamine 4-sulphate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylgalactosamine 4-sulphate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylgalactosamine 4-sulphate GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylgalactosamine 4-sulphate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylgalactosamine 4-sulphate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylgalactosamine 4-sulphate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylgalactosamine 4-sulphate GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylgalactosamine 4-sulphate GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylgalactosamine 4-sulphate GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylgalactosamine 4-sulphate GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylgalactosamine 4-sulphate GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylgalactosamine 4-sulphate GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylgalactosamine 4-sulphate GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylgalactosamine 4-sulphate GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylgalactosamine 4-sulphate GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylgalactosamine 4-sulphate GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylgalactosamine 4-sulphate GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylgalactosamine 4-sulphate GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylgalactosamine 4-sulphate 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 - N-Acetylgalactosamine 4-sulphate Quattro_QQQ 10V, Positive-QTOF (Annotated)	splash10-0fk9-0190000000-9873b0cf34b6a2d02305	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Acetylgalactosamine 4-sulphate Quattro_QQQ 25V, Positive-QTOF (Annotated)	splash10-0059-5900000000-0a0f78bfc09ede96dc12	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Acetylgalactosamine 4-sulphate Quattro_QQQ 40V, Positive-QTOF (Annotated)	splash10-001i-9100000000-4309fcbb832ee8f8fe9d	2012-07-24	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylgalactosamine 4-sulphate 10V, Positive-QTOF	splash10-0zgi-0095000000-9b84207cee0fb9a603c2	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylgalactosamine 4-sulphate 20V, Positive-QTOF	splash10-0uec-1190000000-6ac62541fed00ea34c8d	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylgalactosamine 4-sulphate 40V, Positive-QTOF	splash10-0udu-9610000000-8f949b47b6e8ba30243a	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylgalactosamine 4-sulphate 10V, Negative-QTOF	splash10-0udi-3793000000-b4c948ad4ba7a620e6d6	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylgalactosamine 4-sulphate 20V, Negative-QTOF	splash10-0a4i-9350000000-aa4efc17a9e76f1d628c	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylgalactosamine 4-sulphate 40V, Negative-QTOF	splash10-0a4i-9200000000-0a15855482484fda6549	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylgalactosamine 4-sulphate 10V, Positive-QTOF	splash10-0udi-0029000000-940928f9d0f78df7d01c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylgalactosamine 4-sulphate 20V, Positive-QTOF	splash10-0udi-2974000000-ccb9995db976a2f25a26	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylgalactosamine 4-sulphate 40V, Positive-QTOF	splash10-0udi-9810000000-822c5da05677cfbdfdd3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylgalactosamine 4-sulphate 10V, Negative-QTOF	splash10-0uk9-0193000000-dc3a85b96a45405e85da	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylgalactosamine 4-sulphate 20V, Negative-QTOF	splash10-0pb9-4493000000-db92c062dc52b16910d7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylgalactosamine 4-sulphate 40V, Negative-QTOF	splash10-0a4j-9000000000-38775368e20d30c779e2	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
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	2012-12-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Female	Epithelial ovarian cancer	23163809	details

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01872

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022238

KNApSAcK ID

Not Available

Chemspider ID

393546

KEGG Compound ID

C16265

BioCyc ID

CPD-12516

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

5747

PubChem Compound

446101

PDB ID

Not Available

ChEBI ID

44391

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Skelton, Timothy P.; Hooper, Lora V.; Srivastava, Vandana; Hindsgaul, Ole; Baenziger, Jacques U. Characterization of a sulfotransferase responsible for the 4-O-sulfation of terminal b-N-acetyl-D-galactosamine on asparagine-linked oligosaccharides of glycoprotein hormones. Journal of Biological Chemistry (1991), 266(26), 17142-50.

Material Safety Data Sheet (MSDS)

Not Available

General References

Hopwood JJ, Elliott H: Urinary excretion of sulphated N-acetylhexosamines in patients with various mucopolysaccharidoses. Biochem J. 1985 Aug 1;229(3):579-86. [PubMed:3931626 ]

Enzymes

Enzyme Details

1. Hyaluronidase-1

General function:: Involved in catalytic activity
Specific function:: May have a role in promoting tumor progression. May block the TGFB1-enhanced cell growth.
Gene Name:: HYAL1
Uniprot ID:: Q12794
Molecular weight:: Not Available

Reactions

+ Water → DWA-2 + N-Acetylgalactosamine 4-sulphate	details

Enzyme Details

2. Hyaluronidase PH-20

General function:: Involved in catalytic activity
Specific function:: Involved in sperm-egg adhesion. Upon fertilization sperm must first penetrate a layer of cumulus cells that surrounds the egg before reaching the zona pellucida. The cumulus cells are embedded in a matrix containing hyaluronic acid which is formed prior to ovulation. This protein aids in penetrating the layer of cumulus cells by digesting hyaluronic acid.
Gene Name:: SPAM1
Uniprot ID:: P38567
Molecular weight:: Not Available

Reactions

+ Water → DWA-2 + N-Acetylgalactosamine 4-sulphate	details

Enzyme Details

3. Hyaluronidase-2

General function:: Involved in catalytic activity
Specific function:: Hydrolyzes high molecular weight hyaluronic acid to produce an intermediate-sized product which is further hydrolyzed by sperm hyaluronidase to give small oligosaccharides. Displays very low levels of activity. Associates with and negatively regulates MST1R.
Gene Name:: HYAL2
Uniprot ID:: Q12891
Molecular weight:: Not Available

Reactions

+ Water → DWA-2 + N-Acetylgalactosamine 4-sulphate	details

Enzyme Details

4. Hyaluronidase-3

General function:: Not Available
Specific function:: Not Available
Gene Name:: HYAL3
Uniprot ID:: O43820
Molecular weight:: Not Available

Reactions

+ Water → DWA-2 + N-Acetylgalactosamine 4-sulphate	details

Enzyme Details

5. Hyaluronidase-4

General function:: Not Available
Specific function:: Endo-hyaluronidase that degrades hyaluronan to smaller oligosaccharide fragments. Has also chondroitin sulfate hydrolase activity, The best substrate being the galactosaminidic linkage in the sequence of a trisulfated tetrasaccharide.
Gene Name:: HYAL4
Uniprot ID:: Q2M3T9
Molecular weight:: Not Available

Reactions

+ Water → DWA-2 + N-Acetylgalactosamine 4-sulphate	details

Showing metabocard for N-Acetylgalactosamine 4-sulphate (HMDB0000781)

MOL for HMDB0000781 (N-Acetylgalactosamine 4-sulphate)

3D MOL for HMDB0000781 (N-Acetylgalactosamine 4-sulphate)

3D SDF for HMDB0000781 (N-Acetylgalactosamine 4-sulphate)

3D-SDF for HMDB0000781 (N-Acetylgalactosamine 4-sulphate)

PDB for HMDB0000781 (N-Acetylgalactosamine 4-sulphate)

3D PDB for HMDB0000781 (N-Acetylgalactosamine 4-sulphate)

SMILES for HMDB0000781 (N-Acetylgalactosamine 4-sulphate)

INCHI for HMDB0000781 (N-Acetylgalactosamine 4-sulphate)

Structure for HMDB0000781 (N-Acetylgalactosamine 4-sulphate)

3D Structure for HMDB0000781 (N-Acetylgalactosamine 4-sulphate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions

Reactions

Reactions

Reactions