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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2022-09-22 18:34:12 UTC

HMDB ID

HMDB0000212

Secondary Accession Numbers

HMDB0000835
HMDB00212
HMDB00835

Metabolite Identification

Common Name

N-Acetylgalactosamine

Description

N-Acetylgalactosamine, also known as GalNAc, belongs to the class of organic compounds known as N-acyl-alpha-hexosamines. These are carbohydrate derivatives containing a hexose moiety in which the oxygen atom is replaced by an N-acyl group. N-Acetylgalactosamine is also classified as an amino sugar derivative of galactose. In humans GalNAc functions as the terminal carbohydrate forming the antigen of blood group A. GalNAc is typically the first monosaccharide that connects serine or threonine during protein O-glycosylation and the formation of glycoproteins. This is often referred to as mucin-type O-glycosylation, as the mucins (a class of a family of high molecular weight, heavily glycosylated proteins produced by epithelial tissues in most animals which have an ability to form gels) are heavily O-GalNAc modified. Interestingly, mammals have genes encoding for approximately 20 different polypeptide-N-acetylgalactosaminyltransferases (ppGalNAcTs), all of which transfer GalNAc from UDP-GalNAc to a hydroxyl-containing amino acids such as serine or threonine. N- O-GalNAc-containing glycoproteins appear to play a variety of essential roles. Among these is the ability of the mucins to hydrate and protect tissues by trapping bacteria. These O-glycans can also significantly alter the conformation of the protein and on the heavily modified proteins may protect the polypeptide from proteolytic digestion. O-GalNAc structures also appear to play an essential role in sperm-egg interactions. From a pathophysiological perspective, O-GalNAc modification appears to play a critical role in the immune system, cell-cell interactions, and cancer. N-Acetylgalactosamine is an important constituent of brain heteropolysaccharides (glycoproteins). The concentration of the N-acetylgalactosamine-containing glycoproteins in the 3-year-old cerebral gray matter from human brain is 7-15 times greater than in 8-year old tissue and 15-30 times greater than in 72-year-old tissue. Outside of the human body, N-Acetylgalactosamine has been detected, but not quantified in, several different foods, such as prickly pears, italian sweet red peppers, wheats, silver lindens, and sour cherries. This could make N-acetylgalactosamine a potential biomarker for the consumption of these foods.

Structure

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

HMDB0000212
     RDKit          3D
N-Acetylgalactosamine
 30 30  0  0  0  0  0  0  0  0999 V2000
    4.4214    0.7191    0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9689    0.9921    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6037    2.2003    0.1718 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0239   -0.0557   -0.0041 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347    0.2374    0.0313 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0315   -0.2437   -1.2278 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5223   -1.4723   -1.5664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3915   -0.2186   -1.2029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9899   -0.7543   -0.1010 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4812   -0.5182   -0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7903    0.8380   -0.2058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4908   -0.0162    1.1460 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4870    1.3620    0.8605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0232   -0.4181    1.2502 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5569    0.0121    2.4163 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7899    0.5040   -0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0248    1.5361    0.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6346   -0.2034    0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3622   -1.0291   -0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4521    1.3129    0.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3011    0.4703   -2.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4417   -2.1509   -0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7924   -1.8191    0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9851   -1.0824   -0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9017   -0.8914    0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6783    1.0437    0.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0677   -0.2629    2.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5635    1.5405   -0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0199   -1.5100    1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0842   -0.1220    3.1596 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
 12 14  1  0
 14 15  1  0
 14  5  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  5 20  1  1
  6 21  1  6
  7 22  1  0
  9 23  1  1
 10 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  1
 13 28  1  0
 14 29  1  6
 15 30  1  0
M  END

Untitled Document-1
  Mrv1652305271900222D          

 15 15  0  0  0  0            999 V2000
   -1.4289    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  2  8  1  1  0  0  0
  3  9  1  1  0  0  0
  4 10  1  6  0  0  0
  5 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  7 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000212

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8+/m1/s1

> <INCHI_KEY>
OVRNDRQMDRJTHS-CBQIKETKSA-N

> <FORMULA>
C8H15NO6

> <MOLECULAR_WEIGHT>
221.2078

> <EXACT_MASS>
221.089937217

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
20.581216896348444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.60

> <JCHEM_LOGP>
-3.220574411666667

> <ALOGPS_LOGS>
0.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.811681816700894

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.604129514800414

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5720778168170417

> <JCHEM_POLAR_SURFACE_AREA>
119.25000000000001

> <JCHEM_REFRACTIVITY>
47.024699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.54e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-GalNAc

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000212
     RDKit          3D
N-Acetylgalactosamine
 30 30  0  0  0  0  0  0  0  0999 V2000
    4.4214    0.7191    0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9689    0.9921    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6037    2.2003    0.1718 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0239   -0.0557   -0.0041 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347    0.2374    0.0313 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0315   -0.2437   -1.2278 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5223   -1.4723   -1.5664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3915   -0.2186   -1.2029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9899   -0.7543   -0.1010 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4812   -0.5182   -0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7903    0.8380   -0.2058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4908   -0.0162    1.1460 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4870    1.3620    0.8605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0232   -0.4181    1.2502 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5569    0.0121    2.4163 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7899    0.5040   -0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0248    1.5361    0.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6346   -0.2034    0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3622   -1.0291   -0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4521    1.3129    0.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3011    0.4703   -2.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4417   -2.1509   -0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7924   -1.8191    0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9851   -1.0824   -0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9017   -0.8914    0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6783    1.0437    0.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0677   -0.2629    2.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5635    1.5405   -0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0199   -1.5100    1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0842   -0.1220    3.1596 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
 12 14  1  0
 14 15  1  0
 14  5  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  5 20  1  1
  6 21  1  6
  7 22  1  0
  9 23  1  1
 10 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  1
 13 28  1  0
 14 29  1  6
 15 30  1  0
M  END

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Untitled Document-1                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0      -2.667   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.770   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.334   1.540   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -4.001   1.540   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.001  -1.540   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -1.334  -3.080   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       1.334  -1.540   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       1.334   1.540   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.667  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -1.540   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.667   0.770   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -4.001   3.080   0.000  0.00  0.00           O+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3    8                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6   11                                                  
CONECT    6    5    1                                                       
CONECT    7    1   15                                                       
CONECT    8    2                                                            
CONECT    9    3                                                            
CONECT   10    4   12                                                       
CONECT   11    5                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    7                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0000212
HETATM    1  C1  UNL     1       4.421   0.719   0.037  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.969   0.992   0.072  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.604   2.200   0.172  1.00  0.00           O  
HETATM    4  N1  UNL     1       2.024  -0.056  -0.004  1.00  0.00           N  
HETATM    5  C3  UNL     1       0.635   0.237   0.031  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.031  -0.244  -1.228  1.00  0.00           C  
HETATM    7  O2  UNL     1       0.522  -1.472  -1.566  1.00  0.00           O  
HETATM    8  O3  UNL     1      -1.391  -0.219  -1.203  1.00  0.00           O  
HETATM    9  C5  UNL     1      -1.990  -0.754  -0.101  1.00  0.00           C  
HETATM   10  C6  UNL     1      -3.481  -0.518  -0.163  1.00  0.00           C  
HETATM   11  O4  UNL     1      -3.790   0.838  -0.206  1.00  0.00           O  
HETATM   12  C7  UNL     1      -1.491  -0.016   1.146  1.00  0.00           C  
HETATM   13  O5  UNL     1      -1.487   1.362   0.861  1.00  0.00           O  
HETATM   14  C8  UNL     1      -0.023  -0.418   1.250  1.00  0.00           C  
HETATM   15  O6  UNL     1       0.557   0.012   2.416  1.00  0.00           O  
HETATM   16  H1  UNL     1       4.790   0.504  -0.986  1.00  0.00           H  
HETATM   17  H2  UNL     1       5.025   1.536   0.450  1.00  0.00           H  
HETATM   18  H3  UNL     1       4.635  -0.203   0.650  1.00  0.00           H  
HETATM   19  H4  UNL     1       2.362  -1.029  -0.085  1.00  0.00           H  
HETATM   20  H5  UNL     1       0.452   1.313   0.119  1.00  0.00           H  
HETATM   21  H6  UNL     1       0.301   0.470  -2.040  1.00  0.00           H  
HETATM   22  H7  UNL     1       0.442  -2.151  -0.867  1.00  0.00           H  
HETATM   23  H8  UNL     1      -1.792  -1.819   0.082  1.00  0.00           H  
HETATM   24  H9  UNL     1      -3.985  -1.082  -0.956  1.00  0.00           H  
HETATM   25  H10 UNL     1      -3.902  -0.891   0.816  1.00  0.00           H  
HETATM   26  H11 UNL     1      -4.678   1.044   0.149  1.00  0.00           H  
HETATM   27  H12 UNL     1      -2.068  -0.263   2.034  1.00  0.00           H  
HETATM   28  H13 UNL     1      -1.563   1.541  -0.098  1.00  0.00           H  
HETATM   29  H14 UNL     1       0.020  -1.510   1.088  1.00  0.00           H  
HETATM   30  H15 UNL     1      -0.084  -0.122   3.160  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    3    4
CONECT    4    5   19
CONECT    5    6   14   20
CONECT    6    7    8   21
CONECT    7   22
CONECT    8    9
CONECT    9   10   12   23
CONECT   10   11   24   25
CONECT   11   26
CONECT   12   13   14   27
CONECT   13   28
CONECT   14   15   29
CONECT   15   30
END

HMDB0000212
     RDKit          3D
N-Acetylgalactosamine
 30 30  0  0  0  0  0  0  0  0999 V2000
    4.4214    0.7191    0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9689    0.9921    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6037    2.2003    0.1718 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0239   -0.0557   -0.0041 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347    0.2374    0.0313 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0315   -0.2437   -1.2278 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5223   -1.4723   -1.5664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3915   -0.2186   -1.2029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9899   -0.7543   -0.1010 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4812   -0.5182   -0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7903    0.8380   -0.2058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4908   -0.0162    1.1460 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4870    1.3620    0.8605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0232   -0.4181    1.2502 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5569    0.0121    2.4163 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7899    0.5040   -0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0248    1.5361    0.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6346   -0.2034    0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3622   -1.0291   -0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4521    1.3129    0.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3011    0.4703   -2.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4417   -2.1509   -0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7924   -1.8191    0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9851   -1.0824   -0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9017   -0.8914    0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6783    1.0437    0.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0677   -0.2629    2.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5635    1.5405   -0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0199   -1.5100    1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0842   -0.1220    3.1596 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
 12 14  1  0
 14 15  1  0
 14  5  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  5 20  1  1
  6 21  1  6
  7 22  1  0
  9 23  1  1
 10 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  1
 13 28  1  0
 14 29  1  6
 15 30  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-(Acetylamino)-2-deoxy-alpha-D-galactopyranose	ChEBI
alpha-GalNAc	ChEBI
alpha-GalpNAc	ChEBI
GalNAc-alpha	ChEBI
Tn	ChEBI
TN Antigen saccharide	ChEBI
TN Antigen saccharide component	ChEBI
TN Saccharide	ChEBI
TN Saccharide component	ChEBI
2-(Acetylamino)-2-deoxy-a-D-galactopyranose	Generator
2-(Acetylamino)-2-deoxy-α-D-galactopyranose	Generator
a-GalNAc	Generator
Α-galnac	Generator
a-GalpNAc	Generator
Α-galpnac	Generator
GalNAc-a	Generator
GalNAc-α	Generator
2-Acetamido-2-deoxy-a-D-allopyranose	HMDB
2-Acetamido-2-deoxy-a-D-glucopyranose	HMDB
2-Acetamido-2-deoxy-alpha-D-allopyranose	HMDB
2-Acetamido-2-deoxy-alpha-D-glucopyranose	HMDB
2-Acetamido-2-deoxy-alpha-delta-allopyranose	HMDB
2-Acetamido-2-deoxy-alpha-delta-glucopyranose	HMDB
2-Acetamido-2-deoxy-b-D-glucopyranose	HMDB
2-Acetamido-2-deoxy-beta-D-glucopyranose	HMDB
2-Acetamido-2-deoxy-beta-delta-glucopyranose	HMDB
2-Acetamido-2-desoxy-b-D-talofuranose	HMDB
2-Acetamido-2-desoxy-beta-D-talofuranose	HMDB
2-Acetamido-2-desoxy-beta-delta-talofuranose	HMDB
2-Acetamino-2-deoxy-a-D-glucose	HMDB
2-Acetamino-2-deoxy-alpha-D-glucose	HMDB
2-Acetamino-2-deoxy-alpha-delta-glucose	HMDB
2-Acetamino-2-desoxy-a-D-glucopyranose	HMDB
2-Acetamino-2-desoxy-alpha-D-glucopyranose	HMDB
2-Acetamino-2-desoxy-alpha-delta-glucopyranose	HMDB
2-Acetamino-2-desoxy-D-galaktose	HMDB
2-Acetamino-2-desoxy-D-glucose	HMDB
2-Acetamino-2-desoxy-delta-galaktose	HMDB
2-Acetamino-2-desoxy-delta-glucose	HMDB
2-Acetylamino-2-deoxy-a-D-galactopyranose	HMDB
2-Acetylamino-2-deoxy-a-D-glucopyranose	HMDB
2-Acetylamino-2-deoxy-a-D-mannopyranose	HMDB
2-Acetylamino-2-deoxy-alpha-D-galactopyranose	HMDB
2-Acetylamino-2-deoxy-alpha-D-glucopyranose	HMDB
2-Acetylamino-2-deoxy-alpha-D-mannopyranose	HMDB
2-Acetylamino-2-deoxy-alpha-delta-galactopyranose	HMDB
2-Acetylamino-2-deoxy-alpha-delta-glucopyranose	HMDB
2-Acetylamino-2-deoxy-alpha-delta-mannopyranose	HMDB
2-Acetylamino-2-deoxy-b-D-allopyranose	HMDB
2-Acetylamino-2-deoxy-b-D-altropyranose	HMDB
2-Acetylamino-2-deoxy-b-D-galactopyranose	HMDB
2-Acetylamino-2-deoxy-b-D-glucopyranose	HMDB
2-Acetylamino-2-deoxy-b-D-mannopyranose	HMDB
2-Acetylamino-2-deoxy-beta-D-allopyranose	HMDB
2-Acetylamino-2-deoxy-beta-D-altropyranose	HMDB
2-Acetylamino-2-deoxy-beta-D-galactopyranose	HMDB
2-Acetylamino-2-deoxy-beta-D-glucopyranose	HMDB
2-Acetylamino-2-deoxy-beta-D-mannopyranose	HMDB
2-Acetylamino-2-deoxy-beta-delta-allopyranose	HMDB
2-Acetylamino-2-deoxy-beta-delta-altropyranose	HMDB
2-Acetylamino-2-deoxy-beta-delta-galactopyranose	HMDB
2-Acetylamino-2-deoxy-beta-delta-glucopyranose	HMDB
2-Acetylamino-2-deoxy-beta-delta-mannopyranose	HMDB
2-Acetylamino-2-desoxy-a-D-galaktose	HMDB
2-Acetylamino-2-desoxy-a-D-mannose	HMDB
2-Acetylamino-2-desoxy-alpha-D-galaktose	HMDB
2-Acetylamino-2-desoxy-alpha-D-mannose	HMDB
2-Acetylamino-2-desoxy-alpha-delta-galaktose	HMDB
2-Acetylamino-2-desoxy-alpha-delta-mannose	HMDB
2-Acetylamino-2-desoxy-b-D-galaktose	HMDB
2-Acetylamino-2-desoxy-b-D-mannose	HMDB
2-Acetylamino-2-desoxy-beta-D-galaktose	HMDB
2-Acetylamino-2-desoxy-beta-D-mannose	HMDB
2-Acetylamino-2-desoxy-beta-delta-galaktose	HMDB
2-Acetylamino-2-desoxy-beta-delta-mannose	HMDB
2-Acetylamino-2-desoxy-D-mannose	HMDB
2-Acetylamino-2-desoxy-delta-mannose	HMDB
2-Acetylamino-2-desoxy-DL-glucopyranose	HMDB
2-Acetylamino-a-D-2-deoxy-galactopyranose	HMDB
2-Acetylamino-a-D-2-deoxy-glucopyranose	HMDB
2-Acetylamino-a-D-2-deoxy-glucose	HMDB
2-Acetylamino-a-D-2-deoxy-mannopyranose	HMDB
2-Acetylamino-alpha-D-2-deoxy-galactopyranose	HMDB
2-Acetylamino-alpha-D-2-deoxy-glucopyranose	HMDB
2-Acetylamino-alpha-D-2-deoxy-glucose	HMDB
2-Acetylamino-alpha-D-2-deoxy-mannopyranose	HMDB
2-Acetylamino-alpha-delta-2-deoxy-galactopyranose	HMDB
2-Acetylamino-alpha-delta-2-deoxy-glucopyranose	HMDB
2-Acetylamino-alpha-delta-2-deoxy-glucose	HMDB
2-Acetylamino-alpha-delta-2-deoxy-mannopyranose	HMDB
2-Acetylamino-b-D-2-deoxy-galactopyranose	HMDB
2-Acetylamino-b-D-2-deoxy-glucopyranose	HMDB
2-Acetylamino-b-D-2-deoxy-mannopyranose	HMDB
2-Acetylamino-beta-D-2-deoxy-galactopyranose	HMDB
2-Acetylamino-beta-D-2-deoxy-glucopyranose	HMDB
2-Acetylamino-beta-D-2-deoxy-mannopyranose	HMDB
2-Acetylamino-beta-delta-2-deoxy-galactopyranose	HMDB
2-Acetylamino-beta-delta-2-deoxy-glucopyranose	HMDB
2-Acetylamino-beta-delta-2-deoxy-mannopyranose	HMDB
2-Acetylamino-D-2-deoxy-galactose	HMDB
2-Acetylamino-D-2-deoxy-glucose	HMDB
2-Acetylamino-D-2-deoxy-gulose	HMDB
2-Acetylamino-D-2-deoxy-idose	HMDB
2-Acetylamino-D-2-deoxy-mannose	HMDB
2-Acetylamino-D-2-deoxy-talose	HMDB
2-Acetylamino-delta-2-deoxy-galactose	HMDB
2-Acetylamino-delta-2-deoxy-glucose	HMDB
2-Acetylamino-delta-2-deoxy-gulose	HMDB
2-Acetylamino-delta-2-deoxy-idose	HMDB
2-Acetylamino-delta-2-deoxy-mannose	HMDB
2-Acetylamino-delta-2-deoxy-talose	HMDB
2-Acetylamino-L-2-deoxy-galactose	HMDB
2-Acetylamino-L-2-deoxy-mannose	HMDB
a-2-Acetamido-2-deoxy-D-galactose	HMDB
alpha-2-Acetamido-2-deoxy-D-galactose	HMDB
alpha-2-Acetamido-2-deoxy-delta-galactose	HMDB
GalNAc	HMDB
N-(2,4,5-Trihydroxy-6-hydroxymethyl-tetrahydro-pyran-3-yl)-acetamide	HMDB
N-Acetyl-a-D-glucosamine	HMDB
N-Acetyl-alpha-D-glucosamine	HMDB
N-Acetyl-alpha-delta-glucosamine	HMDB
N-Acetyl-D-allosamine	HMDB
N-Acetyl-D-galactosamine	HMDB
N-Acetyl-delta-allosamine	HMDB
N-Acetyl-delta-galactosamine	HMDB
N-Acetylgalactosamin	HMDB
N-Acetylglucosamin	HMDB
N-Acetylgluosamin	HMDB
N-Acetylmannosamin	HMDB
2 Acetamido 2 deoxy D galactose	HMDB
2-Acetamido-2-D-galactopyranose	HMDB
Acetylgalactosamine	HMDB
2-Acetamido-2-deoxygalactose	HMDB
N Acetyl D galactosamine	HMDB
2 Acetamido 2 D galactopyranose	HMDB
2 Acetamido 2 deoxygalactose	HMDB
2-Acetamido-2-deoxy-D-galactose	HMDB
N-Acetyl-a-D-galactosamine	HMDB
N-Acetyl-α-D-galactosamine	HMDB
a-N-Acetyl-D-galactosamine	HMDB
Α-N-acetyl-D-galactosamine	HMDB

Chemical Formula

C₈H₁₅NO₆

Average Molecular Weight

221.2078

Monoisotopic Molecular Weight

221.089937217

IUPAC Name

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

Traditional Name

α-GalNAc

CAS Registry Number

1811-31-0

SMILES

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

InChI Identifier

InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8+/m1/s1

InChI Key

OVRNDRQMDRJTHS-CBQIKETKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha-hexosamines. These are carbohydrate derivatives containing a hexose moiety in which the oxygen atom is replaced by an n-acyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

N-acyl-alpha-hexosamines

Alternative Parents

Substituents

N-acyl-alpha-hexosamine
Hexose monosaccharide
Monosaccharide
Oxane
Hemiacetal
Secondary alcohol
Carboximidic acid
Carboximidic acid derivative
Oxacycle
Organoheterocyclic compound
Polyol
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Alcohol
Organonitrogen compound
Organic nitrogen compound
Primary alcohol
Organopnictogen compound
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

N-acetyl-D-galactosamine (CHEBI:40356 )

Ontology

Not Available

Adipose tissue (HMDB: HMDB0000212)

Epithelium

Epidermis (HMDB: HMDB0000212)

Muscle tissue

Skeletal muscle (HMDB: HMDB0000212)

Organ

Cell

Neuron (HMDB: HMDB0000212)

Non-excretory biofluid

Biofluid or Excreta

Saliva (PMID: 22308371)

Excreta

Biofluid or Excreta

Feces (PMID: 27275383)

Cellular substructure

Organelle

Golgi apparatus (HMDB: HMDB0000212)
Lysosome (HMDB: HMDB0000212)

Source

Endogenous

Endogenous (HMDB: HMDB0000212)

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)

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Naturally occurring process

Biological process

Biochemical pathway

Disease pathway

G(M2)-Gangliosidosis: Variant B, Tay-Sachs Disease (PathBank: SMP0000534)

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	172 - 173 °C	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	254 g/L	ALOGPS
logP	-2.6	ALOGPS
logP	-3.2	ChemAxon
logS	0.06	ALOGPS
pKa (Strongest Acidic)	11.6	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	119.25 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	47.02 m³·mol⁻¹	ChemAxon
Polarizability	20.58 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]+	150.159	31661259
DarkChem	[M-H]-	146.935	31661259
AllCCS	[M+H]+	150.007	32859911
AllCCS	[M-H]-	146.244	32859911
DeepCCS	[M+H]+	151.417	30932474
DeepCCS	[M-H]-	149.021	30932474
DeepCCS	[M-2H]-	183.209	30932474
DeepCCS	[M+Na]+	157.859	30932474
AllCCS	[M+H]+	150.0	32859911
AllCCS	[M+H-H2O]+	146.3	32859911
AllCCS	[M+NH4]+	153.5	32859911
AllCCS	[M+Na]+	154.5	32859911
AllCCS	[M-H]-	146.2	32859911
AllCCS	[M+Na-2H]-	146.8	32859911
AllCCS	[M+HCOO]-	147.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Acetylgalactosamine	CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O	3657.7	Standard polar	33892256
N-Acetylgalactosamine	CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O	2082.8	Standard non polar	33892256
N-Acetylgalactosamine	CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O	2104.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Acetylgalactosamine,1TMS,isomer #1	CC(=O)N[C@H]1[C@@H](O[Si](C)(C)C)O[C@H](CO)[C@H](O)[C@@H]1O	1894.9	Semi standard non polar	33892256
N-Acetylgalactosamine,1TMS,isomer #2	CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[Si](C)(C)C)[C@H](O)[C@@H]1O	1900.1	Semi standard non polar	33892256
N-Acetylgalactosamine,1TMS,isomer #3	CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O[Si](C)(C)C)[C@@H]1O	1898.0	Semi standard non polar	33892256
N-Acetylgalactosamine,1TMS,isomer #4	CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[Si](C)(C)C	1908.2	Semi standard non polar	33892256
N-Acetylgalactosamine,1TMS,isomer #5	CC(=O)N([C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O)[Si](C)(C)C	1835.0	Semi standard non polar	33892256
N-Acetylgalactosamine,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](O)[C@@H]1O	1915.8	Semi standard non polar	33892256
N-Acetylgalactosamine,2TMS,isomer #10	CC(=O)N([C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	1897.1	Semi standard non polar	33892256
N-Acetylgalactosamine,2TMS,isomer #2	CC(=O)N[C@H]1[C@@H](O[Si](C)(C)C)O[C@H](CO)[C@H](O[Si](C)(C)C)[C@@H]1O	1930.3	Semi standard non polar	33892256
N-Acetylgalactosamine,2TMS,isomer #3	CC(=O)N[C@H]1[C@@H](O[Si](C)(C)C)O[C@H](CO)[C@H](O)[C@@H]1O[Si](C)(C)C	1938.6	Semi standard non polar	33892256
N-Acetylgalactosamine,2TMS,isomer #4	CC(=O)N([C@H]1[C@@H](O[Si](C)(C)C)O[C@H](CO)[C@H](O)[C@@H]1O)[Si](C)(C)C	1890.6	Semi standard non polar	33892256
N-Acetylgalactosamine,2TMS,isomer #5	CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O	1939.6	Semi standard non polar	33892256
N-Acetylgalactosamine,2TMS,isomer #6	CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C	1939.6	Semi standard non polar	33892256
N-Acetylgalactosamine,2TMS,isomer #7	CC(=O)N([C@H]1[C@@H](O)O[C@H](CO[Si](C)(C)C)[C@H](O)[C@@H]1O)[Si](C)(C)C	1911.9	Semi standard non polar	33892256
N-Acetylgalactosamine,2TMS,isomer #8	CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	1933.2	Semi standard non polar	33892256
N-Acetylgalactosamine,2TMS,isomer #9	CC(=O)N([C@H]1[C@@H](O)O[C@H](CO)[C@H](O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	1895.9	Semi standard non polar	33892256
N-Acetylgalactosamine,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](O[Si](C)(C)C)[C@@H]1O	2003.5	Semi standard non polar	33892256
N-Acetylgalactosamine,3TMS,isomer #10	CC(=O)N([C@H]1[C@@H](O)O[C@H](CO)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	1967.8	Semi standard non polar	33892256
N-Acetylgalactosamine,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](O)[C@@H]1O[Si](C)(C)C	2011.5	Semi standard non polar	33892256
N-Acetylgalactosamine,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](O)[C@@H]1O)[Si](C)(C)C	1939.5	Semi standard non polar	33892256
N-Acetylgalactosamine,3TMS,isomer #4	CC(=O)N[C@H]1[C@@H](O[Si](C)(C)C)O[C@H](CO)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2016.7	Semi standard non polar	33892256
N-Acetylgalactosamine,3TMS,isomer #5	CC(=O)N([C@H]1[C@@H](O[Si](C)(C)C)O[C@H](CO)[C@H](O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	1961.8	Semi standard non polar	33892256
N-Acetylgalactosamine,3TMS,isomer #6	CC(=O)N([C@H]1[C@@H](O[Si](C)(C)C)O[C@H](CO)[C@H](O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	1981.0	Semi standard non polar	33892256
N-Acetylgalactosamine,3TMS,isomer #7	CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2006.4	Semi standard non polar	33892256
N-Acetylgalactosamine,3TMS,isomer #8	CC(=O)N([C@H]1[C@@H](O)O[C@H](CO[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	1967.9	Semi standard non polar	33892256
N-Acetylgalactosamine,3TMS,isomer #9	CC(=O)N([C@H]1[C@@H](O)O[C@H](CO[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	1970.5	Semi standard non polar	33892256
N-Acetylgalactosamine,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](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2036.2	Semi standard non polar	33892256
N-Acetylgalactosamine,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](O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	2024.8	Semi standard non polar	33892256
N-Acetylgalactosamine,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](O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2040.9	Semi standard non polar	33892256
N-Acetylgalactosamine,4TMS,isomer #4	CC(=O)N([C@H]1[C@@H](O[Si](C)(C)C)O[C@H](CO)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2039.6	Semi standard non polar	33892256
N-Acetylgalactosamine,4TMS,isomer #5	CC(=O)N([C@H]1[C@@H](O)O[C@H](CO[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2031.3	Semi standard non polar	33892256
N-Acetylgalactosamine,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](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2092.3	Semi standard non polar	33892256
N-Acetylgalactosamine,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](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2154.1	Standard non polar	33892256
N-Acetylgalactosamine,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](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2100.6	Standard polar	33892256
N-Acetylgalactosamine,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](O)[C@@H]1O	2151.2	Semi standard non polar	33892256
N-Acetylgalactosamine,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](O)[C@@H]1O	2148.3	Semi standard non polar	33892256
N-Acetylgalactosamine,1TBDMS,isomer #3	CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	2164.7	Semi standard non polar	33892256
N-Acetylgalactosamine,1TBDMS,isomer #4	CC(=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	2166.9	Semi standard non polar	33892256
N-Acetylgalactosamine,1TBDMS,isomer #5	CC(=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	2109.9	Semi standard non polar	33892256
N-Acetylgalactosamine,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](O)[C@@H]1O	2423.5	Semi standard non polar	33892256
N-Acetylgalactosamine,2TBDMS,isomer #10	CC(=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)[Si](C)(C)C(C)(C)C	2384.2	Semi standard non polar	33892256
N-Acetylgalactosamine,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](O[Si](C)(C)C(C)(C)C)[C@@H]1O	2439.8	Semi standard non polar	33892256
N-Acetylgalactosamine,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](O)[C@@H]1O[Si](C)(C)C(C)(C)C	2433.2	Semi standard non polar	33892256
N-Acetylgalactosamine,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](O)[C@@H]1O)[Si](C)(C)C(C)(C)C	2371.0	Semi standard non polar	33892256
N-Acetylgalactosamine,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](O[Si](C)(C)C(C)(C)C)[C@@H]1O	2427.0	Semi standard non polar	33892256
N-Acetylgalactosamine,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](O)[C@@H]1O[Si](C)(C)C(C)(C)C	2436.0	Semi standard non polar	33892256
N-Acetylgalactosamine,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](O)[C@@H]1O)[Si](C)(C)C(C)(C)C	2406.0	Semi standard non polar	33892256
N-Acetylgalactosamine,2TBDMS,isomer #8	CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	2423.5	Semi standard non polar	33892256
N-Acetylgalactosamine,2TBDMS,isomer #9	CC(=O)N([C@H]1[C@@H](O)O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)[Si](C)(C)C(C)(C)C	2389.3	Semi standard non polar	33892256
N-Acetylgalactosamine,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](O[Si](C)(C)C(C)(C)C)[C@@H]1O	2686.1	Semi standard non polar	33892256
N-Acetylgalactosamine,3TBDMS,isomer #10	CC(=O)N([C@H]1[C@@H](O)O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2624.3	Semi standard non polar	33892256
N-Acetylgalactosamine,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](O)[C@@H]1O[Si](C)(C)C(C)(C)C	2664.9	Semi standard non polar	33892256
N-Acetylgalactosamine,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](O)[C@@H]1O)[Si](C)(C)C(C)(C)C	2622.2	Semi standard non polar	33892256
N-Acetylgalactosamine,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](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	2659.1	Semi standard non polar	33892256
N-Acetylgalactosamine,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](O[Si](C)(C)C(C)(C)C)[C@@H]1O)[Si](C)(C)C(C)(C)C	2629.1	Semi standard non polar	33892256
N-Acetylgalactosamine,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](O)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2628.6	Semi standard non polar	33892256
N-Acetylgalactosamine,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](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	2682.8	Semi standard non polar	33892256
N-Acetylgalactosamine,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](O[Si](C)(C)C(C)(C)C)[C@@H]1O)[Si](C)(C)C(C)(C)C	2658.8	Semi standard non polar	33892256
N-Acetylgalactosamine,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](O)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2650.9	Semi standard non polar	33892256
N-Acetylgalactosamine,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](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	2872.7	Semi standard non polar	33892256
N-Acetylgalactosamine,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](O[Si](C)(C)C(C)(C)C)[C@@H]1O)[Si](C)(C)C(C)(C)C	2860.6	Semi standard non polar	33892256
N-Acetylgalactosamine,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](O)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2859.4	Semi standard non polar	33892256
N-Acetylgalactosamine,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](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	2849.9	Semi standard non polar	33892256
N-Acetylgalactosamine,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](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	2868.3	Semi standard non polar	33892256
N-Acetylgalactosamine,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](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	3101.4	Semi standard non polar	33892256
N-Acetylgalactosamine,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](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	3050.3	Standard non polar	33892256
N-Acetylgalactosamine,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](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	2705.7	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 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0kn9-9510000000-8257171f06e4c704d6c7	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylgalactosamine GC-MS (4 TMS) - 70eV, Positive	splash10-006y-5125900000-2d5a04f77a0106be2e7f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylgalactosamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylgalactosamine 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylgalactosamine 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 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 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 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 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 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 Quattro_QQQ 10V, Positive-QTOF (Annotated)	splash10-0udr-0970000000-f6d052d0a798e4e2edee	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Acetylgalactosamine Quattro_QQQ 25V, Positive-QTOF (Annotated)	splash10-003s-9500000000-8dc5f0ece3a66ea3928d	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Acetylgalactosamine Quattro_QQQ 40V, Positive-QTOF (Annotated)	splash10-001j-9000000000-23b0bbbd1c8a5ad5551e	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Acetylgalactosamine 20V, Negative-QTOF	splash10-0a4i-9300000000-c5b00d3c0c640460939c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Acetylgalactosamine 35V, Negative-QTOF	splash10-0kmi-7690000000-0379d0dd56fec2bed44f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Acetylgalactosamine 10V, Negative-QTOF	splash10-0a4i-9510000000-422cde531f065d5e4946	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Acetylgalactosamine 40V, Negative-QTOF	splash10-0540-9100000000-0ce448f2f58df56a856d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Acetylgalactosamine 20V, Positive-QTOF	splash10-002n-9800000000-ec7209a768c753d47709	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Acetylgalactosamine 10V, Positive-QTOF	splash10-000i-2900000000-b13dd76a5e0c01867c4c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Acetylgalactosamine 35V, Positive-QTOF	splash10-002u-2900000000-166169863c3bda7fcd02	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Acetylgalactosamine 35V, Positive-QTOF	splash10-004u-2900000000-dac77e9deddac603f878	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Acetylgalactosamine 10V, Positive-QTOF	splash10-002u-2910000000-f4490188227492913aee	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Acetylgalactosamine 40V, Positive-QTOF	splash10-0f8a-9000000000-95e011521a10f2c0f12a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Acetylgalactosamine 20V, Positive-QTOF	splash10-003e-9700000000-8e49c95be0c9d841080f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Acetylgalactosamine 40V, Positive-QTOF	splash10-00lv-9000000000-2cc319b93d5874dd2978	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylgalactosamine 10V, Positive-QTOF	splash10-00fr-0690000000-76eea9cfdbd489aa104e	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylgalactosamine 20V, Positive-QTOF	splash10-0imi-2930000000-440841c73a9eca07c5df	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylgalactosamine 40V, Positive-QTOF	splash10-02nm-9600000000-e4f081a779068ec3341c	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylgalactosamine 10V, Negative-QTOF	splash10-00dr-8920000000-b0218f0ec55de02b404d	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylgalactosamine 20V, Negative-QTOF	splash10-0pb9-9820000000-ecdc02d885b289c2e845	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylgalactosamine 40V, Negative-QTOF	splash10-0a4i-9100000000-582cce650e2eb7e1c0ea	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylgalactosamine 10V, Positive-QTOF	splash10-0udi-0390000000-3820a7eec5a8c72f49d9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylgalactosamine 20V, Positive-QTOF	splash10-0h90-9740000000-db880363194a3979c637	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylgalactosamine 40V, Positive-QTOF	splash10-0229-9200000000-cdcf015aa799dc7d6d8b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylgalactosamine 10V, Negative-QTOF	splash10-0a4i-9500000000-2c2b09cb6bfb29039085	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Experimental 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)	2012-12-04	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	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

Lysosome
Golgi apparatus

Biospecimen Locations

Blood
Feces
Saliva
Urine

Tissue Locations

Adipose Tissue
Brain
Epidermis
Intestine
Liver
Neuron
Pancreas
Placenta
Prostate
Skeletal Muscle
Spleen
Testis

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	29808030	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	27543620	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details

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
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal Cancer	27275383	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

Associated Disorders and Diseases

Disease References

Colorectal cancer
Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

DrugBank ID

DB03567

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB031022

KNApSAcK ID

Not Available

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Wikipedia Link

N-Acetylgalactosamine

METLIN ID

5222

PubChem Compound

84265

PDB ID

Not Available

ChEBI ID

40356

Food Biomarker Ontology

Not Available

VMH ID

ACGAL

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Cardini, C. E.; Leloir, Luis F. Enzymic formation of acetylgalactosamine. Journal of Biological Chemistry (1957), 225 317-24.

Material Safety Data Sheet (MSDS)

Not Available

General References

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Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]
(). Pastuszak I, Drake R, Elbein AD. Kidney N-acetylgalactosamine (GalNAc)-1-phosphate kinase, a new pathway of GalNAc activation. J Biol Chem. 1996 Aug 23;271(34):20776-82.. .

Only showing the first 10 proteins. There are 12 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. UDP-GalNAc:beta-1,3-N-acetylgalactosaminyltransferase 1

General function:: Involved in galactosyltransferase activity
Specific function:: Transfers N-acetylgalactosamine onto globotriaosylceramide.
Gene Name:: B3GALNT1
Uniprot ID:: O75752
Molecular weight:: 39511.55

Enzyme Details

2. N-acetylgalactosamine kinase

General function:: Involved in galactokinase activity
Specific function:: Acts on GalNAc. Also acts as a galactokinase when galactose is present at high concentrations. May be involved in a salvage pathway for the reutilization of free GalNAc derived from the degradation of complex carbohydrates.
Gene Name:: GALK2
Uniprot ID:: Q01415
Molecular weight:: 49234.57

Enzyme Details

3. N-acetylgalactosamine-6-sulfatase

General function:: Involved in catalytic activity
Specific function:: Not Available
Gene Name:: GALNS
Uniprot ID:: P34059
Molecular weight:: Not Available

Enzyme Details

4. UDP-glucuronic acid/UDP-N-acetylgalactosamine transporter

General function:: Involved in UDP-glucuronic acid transmembrane transport
Specific function:: Transports both UDP-glucuronic acid (UDP-GlcA) and UDP-N-acetylgalactosamine (UDP-GalNAc) from the cytoplasm to into the endoplasmic reticulum lumen. May participate in glucuronidation and/or chondroitin sulfate biosynthesis.
Gene Name:: SLC35D1
Uniprot ID:: Q9NTN3
Molecular weight:: 39239.8

Enzyme Details

5. UDP-GlcNAc:betaGal beta-1,3-N-acetylglucosaminyltransferase 7

General function:: Involved in galactosyltransferase activity
Specific function:: May be involved in keratane sulfate biosynthesis. Transfers N-acetylgalactosamine on to keratan sulfate-related glycans. May play a role in preventing cells from migrating out of the original tissues and invading surrounding tissues
Gene Name:: B3GNT7
Uniprot ID:: Q8NFL0
Molecular weight:: 45986.9

Enzyme Details

6. Glycoprotein-N-acetylgalactosamine 3-beta-galactosyltransferase 1

General function:: Involved in transferase activity, transferring glycosyl groups
Specific function:: Glycosyltransferase that generates the core 1 O-glycan Gal-beta1-3GalNAc-alpha1-Ser/Thr (T antigen), which is a precursor for many extended O-glycans in glycoproteins. Plays a central role in many processes, such as angiogenesis, thrombopoiesis and kidney homeostasis development.
Gene Name:: C1GALT1
Uniprot ID:: Q9NS00
Molecular weight:: 42202.5

Enzyme Details

7. Beta-1,4-N-acetylgalactosaminyltransferase 3

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: Transfers N-acetylgalactosamine (GalNAc) from UDP-GalNAc to N-acetylglucosamine-beta-benzyl with a beta-1,4-linkage to form N,N'-diacetyllactosediamine, GalNAc-beta-1,4-GlcNAc structures in N-linked glycans and probably O-linked glycans. Mediates the N,N'-diacetyllactosediamine formation on gastric mucosa.
Gene Name:: B4GALNT3
Uniprot ID:: Q6L9W6
Molecular weight:: 114974.105

Enzyme Details

8. N-acetyl-beta-glucosaminyl-glycoprotein 4-beta-N-acetylgalactosaminyltransferase 1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: Transfers N-acetylgalactosamine (GalNAc) from UDP-GalNAc to N-acetylglucosamine-beta-benzyl with a beta-1,4-linkage to form N,N'-diacetyllactosediamine, GalNAc-beta-1,4-GlcNAc structures in N-linked glycans and probably O-linked glycans.
Gene Name:: B4GALNT4
Uniprot ID:: Q76KP1
Molecular weight:: 116512.09

Enzyme Details

9. Beta-1,4 N-acetylgalactosaminyltransferase 2

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: Involved in the synthesis of the Sd(a) antigen (Sia- alpha2,3-[GalNAc-beta1,4]Gal-beta1,4-GlcNAc), a carbohydrate determinant expressed on erythrocytes, the colonic mucosa and other tissues. Transfers a beta-1,4-linked GalNAc to the galactose residue of an alpha-2,3-sialylated chain
Gene Name:: B4GALNT2
Uniprot ID:: Q8NHY0
Molecular weight:: 63257.6

Enzyme Details

10. 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

Only showing the first 10 proteins. There are 12 proteins in total.

Show all enzymes and transporters

Showing metabocard for N-Acetylgalactosamine (HMDB0000212)

MOL for HMDB0000212 (N-Acetylgalactosamine)

3D MOL for HMDB0000212 (N-Acetylgalactosamine)

3D SDF for HMDB0000212 (N-Acetylgalactosamine)

3D-SDF for HMDB0000212 (N-Acetylgalactosamine)

PDB for HMDB0000212 (N-Acetylgalactosamine)

3D PDB for HMDB0000212 (N-Acetylgalactosamine)

SMILES for HMDB0000212 (N-Acetylgalactosamine)

INCHI for HMDB0000212 (N-Acetylgalactosamine)

Structure for HMDB0000212 (N-Acetylgalactosamine)

3D Structure for HMDB0000212 (N-Acetylgalactosamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes