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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-10-30 10:32:48 UTC

Update Date

2022-03-07 03:17:34 UTC

HMDB ID

HMDB0059626

Secondary Accession Numbers

HMDB59626

Metabolite Identification

Common Name

N-acetyl-alpha-D-galactosamine 1-phosphate

Description

N-acetyl-alpha-D-galactosamine 1-phosphate 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-acetyl-alpha-D-galactosamine 1-phosphate is a moderately basic compound (based on its pKa).

Structure

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

HMDB0059626
     RDKit          3D
N-acetyl-alpha-D-galactosamine 1-phosphate
 35 35  0  0  0  0  0  0  0  0999 V2000
   -4.1459   -0.1743    0.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9120   -0.5579    0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0349   -1.5333   -0.8888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7644   -0.0230    0.3180 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6096   -0.4537   -0.4423 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2943    0.7168   -0.6226 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2988    1.4511    0.5590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3790    2.9752    0.3869 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.0715    3.0881   -0.9630 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8150    4.1457    0.4667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5442    3.2225    1.6029 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5809    0.3803   -1.0272 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1470   -0.4518   -0.1034 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6219   -0.6594   -0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2963    0.5382   -0.1665 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4355   -1.8043   -0.2155 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3399   -2.1961   -1.5440 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0641   -1.5407    0.3930 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7013   -2.6669    0.4914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9700    0.7662    1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4213   -0.9745    1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9860   -0.0086    0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5409   -1.3618   -1.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8987   -0.8409   -1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1861    1.3879   -1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2882    4.1974   -0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1897    3.8761    2.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9440   -0.0647    0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9503   -1.2913    0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8514   -1.2190   -1.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5791    0.7081    0.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9605   -2.5460    0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1710   -2.6641   -1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2607   -1.0789    1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5435   -3.3424   -0.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
  6 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18  5  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  5 24  1  6
  6 25  1  6
 10 26  1  0
 11 27  1  0
 13 28  1  1
 14 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  1
 17 33  1  0
 18 34  1  1
 19 35  1  0
M  END


  Mrv0541 06301311522D          

 19 19  0  0  0  0            999 V2000
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  4  0  0  0
  4  2  1  1  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  3  2  0  0  0  0
  5  9  1  6  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
  6 12  1  1  0  0  0
  7 13  1  1  0  0  0
 17  4  1  0  0  0  0
 17  8  1  0  0  0  0
  8 18  1  6  0  0  0
 19 14  1  0  0  0  0
 19 15  1  0  0  0  0
 19 16  2  0  0  0  0
 19 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059626

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/t4-,5-,6+,7-,8-/m1/s1

> <INCHI_KEY>
FZLJPEPAYPUMMR-JAJWTYFOSA-N

> <FORMULA>
C8H16NO9P

> <MOLECULAR_WEIGHT>
301.1877

> <EXACT_MASS>
301.056267627

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
25.178335803764643

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.26

> <JCHEM_LOGP>
-3.3105133108517357

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.076677603844165

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7932368865785273

> <JCHEM_PKA_STRONGEST_BASIC>
1.5942973556466886

> <JCHEM_POLAR_SURFACE_AREA>
169.26999999999998

> <JCHEM_REFRACTIVITY>
58.4193

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.43e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0059626
     RDKit          3D
N-acetyl-alpha-D-galactosamine 1-phosphate
 35 35  0  0  0  0  0  0  0  0999 V2000
   -4.1459   -0.1743    0.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9120   -0.5579    0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0349   -1.5333   -0.8888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7644   -0.0230    0.3180 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6096   -0.4537   -0.4423 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2943    0.7168   -0.6226 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2988    1.4511    0.5590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3790    2.9752    0.3869 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.0715    3.0881   -0.9630 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8150    4.1457    0.4667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5442    3.2225    1.6029 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5809    0.3803   -1.0272 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1470   -0.4518   -0.1034 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6219   -0.6594   -0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2963    0.5382   -0.1665 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4355   -1.8043   -0.2155 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3399   -2.1961   -1.5440 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0641   -1.5407    0.3930 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7013   -2.6669    0.4914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9700    0.7662    1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4213   -0.9745    1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9860   -0.0086    0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5409   -1.3618   -1.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8987   -0.8409   -1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1861    1.3879   -1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2882    4.1974   -0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1897    3.8761    2.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9440   -0.0647    0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9503   -1.2913    0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8514   -1.2190   -1.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5791    0.7081    0.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9605   -2.5460    0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1710   -2.6641   -1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2607   -1.0789    1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5435   -3.3424   -0.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
  6 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18  5  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  5 24  1  6
  6 25  1  6
 10 26  1  0
 11 27  1  0
 13 28  1  1
 14 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  1
 17 33  1  0
 18 34  1  1
 19 35  1  0
M  END

HEADER    PROTEIN                                 30-JUN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUN-13         0                                  
HETATM    1  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -0.770  -1.746   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       0.770  -4.414   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   19  P   UNK     0       0.000  -3.080   0.000  0.00  0.00           P+0
CONECT    1    3                                                            
CONECT    2    4   10                                                       
CONECT    3    1    9   11                                                  
CONECT    4    2    6   17                                                  
CONECT    5    7    8    9                                                  
CONECT    6    4    7   12                                                  
CONECT    7    5    6   13                                                  
CONECT    8    5   17   18                                                  
CONECT    9    3    5                                                       
CONECT   10    2                                                            
CONECT   11    3                                                            
CONECT   12    6                                                            
CONECT   13    7                                                            
CONECT   14   19                                                            
CONECT   15   19                                                            
CONECT   16   19                                                            
CONECT   17    4    8                                                       
CONECT   18    8   19                                                       
CONECT   19   14   15   16   18                                             
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

COMPND    HMDB0059626
HETATM    1  C1  UNL     1      -4.146  -0.174   0.815  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.912  -0.558   0.082  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.035  -1.533  -0.889  1.00  0.00           O  
HETATM    4  N1  UNL     1      -1.764  -0.023   0.318  1.00  0.00           N  
HETATM    5  C3  UNL     1      -0.610  -0.454  -0.442  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.294   0.717  -0.623  1.00  0.00           C  
HETATM    7  O2  UNL     1       0.299   1.451   0.559  1.00  0.00           O  
HETATM    8  P1  UNL     1      -0.379   2.975   0.387  1.00  0.00           P  
HETATM    9  O3  UNL     1      -1.071   3.088  -0.963  1.00  0.00           O  
HETATM   10  O4  UNL     1       0.815   4.146   0.467  1.00  0.00           O  
HETATM   11  O5  UNL     1      -1.544   3.222   1.603  1.00  0.00           O  
HETATM   12  O6  UNL     1       1.581   0.380  -1.027  1.00  0.00           O  
HETATM   13  C5  UNL     1       2.147  -0.452  -0.103  1.00  0.00           C  
HETATM   14  C6  UNL     1       3.622  -0.659  -0.267  1.00  0.00           C  
HETATM   15  O7  UNL     1       4.296   0.538  -0.166  1.00  0.00           O  
HETATM   16  C7  UNL     1       1.435  -1.804  -0.215  1.00  0.00           C  
HETATM   17  O8  UNL     1       1.340  -2.196  -1.544  1.00  0.00           O  
HETATM   18  C8  UNL     1       0.064  -1.541   0.393  1.00  0.00           C  
HETATM   19  O9  UNL     1      -0.701  -2.667   0.491  1.00  0.00           O  
HETATM   20  H1  UNL     1      -3.970   0.766   1.405  1.00  0.00           H  
HETATM   21  H2  UNL     1      -4.421  -0.975   1.525  1.00  0.00           H  
HETATM   22  H3  UNL     1      -4.986  -0.009   0.097  1.00  0.00           H  
HETATM   23  H4  UNL     1      -3.541  -1.362  -1.765  1.00  0.00           H  
HETATM   24  H5  UNL     1      -0.899  -0.841  -1.442  1.00  0.00           H  
HETATM   25  H6  UNL     1      -0.186   1.388  -1.392  1.00  0.00           H  
HETATM   26  H7  UNL     1       1.288   4.197  -0.422  1.00  0.00           H  
HETATM   27  H8  UNL     1      -1.190   3.876   2.244  1.00  0.00           H  
HETATM   28  H9  UNL     1       1.944  -0.065   0.911  1.00  0.00           H  
HETATM   29  H10 UNL     1       3.950  -1.291   0.610  1.00  0.00           H  
HETATM   30  H11 UNL     1       3.851  -1.219  -1.207  1.00  0.00           H  
HETATM   31  H12 UNL     1       4.579   0.708   0.766  1.00  0.00           H  
HETATM   32  H13 UNL     1       1.960  -2.546   0.398  1.00  0.00           H  
HETATM   33  H14 UNL     1       2.171  -2.664  -1.788  1.00  0.00           H  
HETATM   34  H15 UNL     1       0.261  -1.079   1.388  1.00  0.00           H  
HETATM   35  H16 UNL     1      -0.544  -3.342  -0.202  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3    4    4
CONECT    3   23
CONECT    4    5
CONECT    5    6   18   24
CONECT    6    7   12   25
CONECT    7    8
CONECT    8    9    9   10   11
CONECT   10   26
CONECT   11   27
CONECT   12   13
CONECT   13   14   16   28
CONECT   14   15   29   30
CONECT   15   31
CONECT   16   17   18   32
CONECT   17   33
CONECT   18   19   34
CONECT   19   35
END

HMDB0059626
     RDKit          3D
N-acetyl-alpha-D-galactosamine 1-phosphate
 35 35  0  0  0  0  0  0  0  0999 V2000
   -4.1459   -0.1743    0.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9120   -0.5579    0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0349   -1.5333   -0.8888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7644   -0.0230    0.3180 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6096   -0.4537   -0.4423 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2943    0.7168   -0.6226 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2988    1.4511    0.5590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3790    2.9752    0.3869 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.0715    3.0881   -0.9630 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8150    4.1457    0.4667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5442    3.2225    1.6029 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5809    0.3803   -1.0272 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1470   -0.4518   -0.1034 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6219   -0.6594   -0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2963    0.5382   -0.1665 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4355   -1.8043   -0.2155 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3399   -2.1961   -1.5440 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0641   -1.5407    0.3930 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7013   -2.6669    0.4914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9700    0.7662    1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4213   -0.9745    1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9860   -0.0086    0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5409   -1.3618   -1.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8987   -0.8409   -1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1861    1.3879   -1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2882    4.1974   -0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1897    3.8761    2.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9440   -0.0647    0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9503   -1.2913    0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8514   -1.2190   -1.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5791    0.7081    0.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9605   -2.5460    0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1710   -2.6641   -1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2607   -1.0789    1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5435   -3.3424   -0.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
  6 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18  5  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  5 24  1  6
  6 25  1  6
 10 26  1  0
 11 27  1  0
 13 28  1  1
 14 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  1
 17 33  1  0
 18 34  1  1
 19 35  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Acetamido-2-deoxy-1-O-phosphono-alpha-D-galactopyranose	ChEBI
2-Acetamido-2-deoxy-1-O-phosphono-a-D-galactopyranose	Generator
2-Acetamido-2-deoxy-1-O-phosphono-α-D-galactopyranose	Generator
N-Acetyl-a-D-galactosamine 1-phosphate	Generator
N-Acetyl-a-D-galactosamine 1-phosphoric acid	Generator
N-Acetyl-alpha-D-galactosamine 1-phosphoric acid	Generator
N-Acetyl-α-D-galactosamine 1-phosphate	Generator
N-Acetyl-α-D-galactosamine 1-phosphoric acid	Generator

Chemical Formula

C₈H₁₆NO₉P

Average Molecular Weight

301.1877

Monoisotopic Molecular Weight

301.056267627

IUPAC Name

N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(phosphonooxy)oxan-3-yl]ethanimidic acid

Traditional Name

N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(phosphonooxy)oxan-3-yl]ethanimidic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/t4-,5-,6+,7-,8-/m1/s1

InChI Key

FZLJPEPAYPUMMR-JAJWTYFOSA-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 phosphate
Monoalkyl phosphate
Monosaccharide
Organic phosphoric acid derivative
Oxane
Phosphoric acid ester
Alkyl phosphate
Acetamide
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Primary alcohol
Carbonyl group
Organonitrogen compound
Organic oxide
Alcohol
Organopnictogen compound
Organic nitrogen compound
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

N-acetyl-D-galactosamine 1-phosphate (CHEBI:44313 )

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	24.3 g/L	ALOGPS
logP	-2.3	ALOGPS
logP	-3.3	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	0.79	ChemAxon
pKa (Strongest Basic)	1.59	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	169.27 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	58.42 m³·mol⁻¹	ChemAxon
Polarizability	25.18 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	167.862	31661259
DarkChem	[M-H]-	161.515	31661259
DeepCCS	[M+H]+	162.023	30932474
DeepCCS	[M-H]-	159.627	30932474
DeepCCS	[M-2H]-	193.347	30932474
DeepCCS	[M+Na]+	167.954	30932474
AllCCS	[M+H]+	165.2	32859911
AllCCS	[M+H-H2O]+	161.9	32859911
AllCCS	[M+NH4]+	168.2	32859911
AllCCS	[M+Na]+	169.0	32859911
AllCCS	[M-H]-	158.5	32859911
AllCCS	[M+Na-2H]-	158.7	32859911
AllCCS	[M+HCOO]-	158.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-acetyl-alpha-D-galactosamine 1-phosphate	CC(O)=N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OP(O)(O)=O	3408.4	Standard polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate	CC(O)=N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OP(O)(O)=O	2436.0	Standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate	CC(O)=N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OP(O)(O)=O	2585.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-acetyl-alpha-D-galactosamine 1-phosphate,1TMS,isomer #1	CC(=N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@H](O)[C@@H]1O)O[Si](C)(C)C	2307.9	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,1TMS,isomer #2	CC(O)=N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@H](O)[C@@H]1O[Si](C)(C)C	2300.2	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,1TMS,isomer #3	CC(O)=N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@H](O[Si](C)(C)C)[C@@H]1O	2275.3	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,1TMS,isomer #4	CC(O)=N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO[Si](C)(C)C)[C@H](O)[C@@H]1O	2290.2	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,1TMS,isomer #5	CC(O)=N[C@H]1[C@@H](OP(=O)(O)O[Si](C)(C)C)O[C@H](CO)[C@H](O)[C@@H]1O	2306.9	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,2TMS,isomer #1	CC(=N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO[Si](C)(C)C)[C@H](O)[C@@H]1O)O[Si](C)(C)C	2317.2	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,2TMS,isomer #10	CC(O)=N[C@H]1[C@@H](OP(=O)(O)O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@H](O)[C@@H]1O	2284.8	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,2TMS,isomer #11	CC(O)=N[C@H]1[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H](CO)[C@H](O)[C@@H]1O	2302.3	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,2TMS,isomer #2	CC(=N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@H](O[Si](C)(C)C)[C@@H]1O)O[Si](C)(C)C	2315.5	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,2TMS,isomer #3	CC(=N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@H](O)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	2323.4	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,2TMS,isomer #4	CC(=N[C@H]1[C@@H](OP(=O)(O)O[Si](C)(C)C)O[C@H](CO)[C@H](O)[C@@H]1O)O[Si](C)(C)C	2352.6	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,2TMS,isomer #5	CC(O)=N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C	2291.5	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,2TMS,isomer #6	CC(O)=N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2271.2	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,2TMS,isomer #7	CC(O)=N[C@H]1[C@@H](OP(=O)(O)O[Si](C)(C)C)O[C@H](CO)[C@H](O)[C@@H]1O[Si](C)(C)C	2301.6	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,2TMS,isomer #8	CC(O)=N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O	2272.1	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,2TMS,isomer #9	CC(O)=N[C@H]1[C@@H](OP(=O)(O)O[Si](C)(C)C)O[C@H](CO)[C@H](O[Si](C)(C)C)[C@@H]1O	2272.6	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,3TMS,isomer #1	CC(=N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O)O[Si](C)(C)C	2285.3	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,3TMS,isomer #10	CC(O)=N[C@H]1[C@@H](OP(=O)(O)O[Si](C)(C)C)O[C@H](CO)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2303.7	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,3TMS,isomer #11	CC(O)=N[C@H]1[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H](CO)[C@H](O)[C@@H]1O[Si](C)(C)C	2318.7	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,3TMS,isomer #12	CC(O)=N[C@H]1[C@@H](OP(=O)(O)O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O	2301.2	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,3TMS,isomer #13	CC(O)=N[C@H]1[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H](CO)[C@H](O[Si](C)(C)C)[C@@H]1O	2308.8	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,3TMS,isomer #14	CC(O)=N[C@H]1[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@H](O)[C@@H]1O	2276.1	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,3TMS,isomer #2	CC(=N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	2285.9	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,3TMS,isomer #3	CC(=N[C@H]1[C@@H](OP(=O)(O)O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@H](O)[C@@H]1O)O[Si](C)(C)C	2292.7	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,3TMS,isomer #4	CC(=N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	2284.8	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,3TMS,isomer #5	CC(=N[C@H]1[C@@H](OP(=O)(O)O[Si](C)(C)C)O[C@H](CO)[C@H](O[Si](C)(C)C)[C@@H]1O)O[Si](C)(C)C	2309.5	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,3TMS,isomer #6	CC(=N[C@H]1[C@@H](OP(=O)(O)O[Si](C)(C)C)O[C@H](CO)[C@H](O)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	2310.3	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,3TMS,isomer #7	CC(=N[C@H]1[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H](CO)[C@H](O)[C@@H]1O)O[Si](C)(C)C	2289.3	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,3TMS,isomer #8	CC(O)=N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2293.2	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,3TMS,isomer #9	CC(O)=N[C@H]1[C@@H](OP(=O)(O)O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C	2313.3	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,4TMS,isomer #1	CC(=N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	2280.0	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,4TMS,isomer #10	CC(O)=N[C@H]1[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H](CO)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2349.6	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,4TMS,isomer #11	CC(O)=N[C@H]1[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O	2353.0	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,4TMS,isomer #2	CC(=N[C@H]1[C@@H](OP(=O)(O)O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O)O[Si](C)(C)C	2305.4	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,4TMS,isomer #3	CC(=N[C@H]1[C@@H](OP(=O)(O)O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	2301.7	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,4TMS,isomer #4	CC(=N[C@H]1[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@H](O)[C@@H]1O)O[Si](C)(C)C	2275.1	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,4TMS,isomer #5	CC(=N[C@H]1[C@@H](OP(=O)(O)O[Si](C)(C)C)O[C@H](CO)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	2317.5	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,4TMS,isomer #6	CC(=N[C@H]1[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H](CO)[C@H](O[Si](C)(C)C)[C@@H]1O)O[Si](C)(C)C	2334.9	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,4TMS,isomer #7	CC(=N[C@H]1[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H](CO)[C@H](O)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	2333.6	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,4TMS,isomer #8	CC(O)=N[C@H]1[C@@H](OP(=O)(O)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	2342.1	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,4TMS,isomer #9	CC(O)=N[C@H]1[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C	2352.7	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,5TMS,isomer #1	CC(=N[C@H]1[C@@H](OP(=O)(O)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)O[Si](C)(C)C	2330.5	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,5TMS,isomer #1	CC(=N[C@H]1[C@@H](OP(=O)(O)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)O[Si](C)(C)C	2361.0	Standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,5TMS,isomer #2	CC(=N[C@H]1[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O)O[Si](C)(C)C	2337.9	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,5TMS,isomer #2	CC(=N[C@H]1[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O)O[Si](C)(C)C	2394.3	Standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,5TMS,isomer #3	CC(=N[C@H]1[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	2333.3	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,5TMS,isomer #3	CC(=N[C@H]1[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	2393.1	Standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,5TMS,isomer #4	CC(=N[C@H]1[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H](CO)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	2342.4	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,5TMS,isomer #4	CC(=N[C@H]1[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H](CO)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	2362.2	Standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,5TMS,isomer #5	CC(O)=N[C@H]1[C@@H](OP(=O)(O[Si](C)(C)C)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	2399.3	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,5TMS,isomer #5	CC(O)=N[C@H]1[C@@H](OP(=O)(O[Si](C)(C)C)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	2382.9	Standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,6TMS,isomer #1	CC(=N[C@H]1[C@@H](OP(=O)(O[Si](C)(C)C)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)O[Si](C)(C)C	2398.2	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,6TMS,isomer #1	CC(=N[C@H]1[C@@H](OP(=O)(O[Si](C)(C)C)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)O[Si](C)(C)C	2414.0	Standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,1TBDMS,isomer #1	CC(=N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@H](O)[C@@H]1O)O[Si](C)(C)C(C)(C)C	2556.2	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,1TBDMS,isomer #2	CC(O)=N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	2528.4	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,1TBDMS,isomer #3	CC(O)=N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	2500.9	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,1TBDMS,isomer #4	CC(O)=N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]1O	2518.9	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,1TBDMS,isomer #5	CC(O)=N[C@H]1[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@H](O)[C@@H]1O	2544.1	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,2TBDMS,isomer #1	CC(=N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]1O)O[Si](C)(C)C(C)(C)C	2714.3	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,2TBDMS,isomer #10	CC(O)=N[C@H]1[C@@H](OP(=O)(O)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	2722.3	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,2TBDMS,isomer #11	CC(O)=N[C@H]1[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@H](O)[C@@H]1O	2749.4	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,2TBDMS,isomer #2	CC(=N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)O[Si](C)(C)C(C)(C)C	2706.5	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,2TBDMS,isomer #3	CC(=N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2719.8	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,2TBDMS,isomer #4	CC(=N[C@H]1[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@H](O)[C@@H]1O)O[Si](C)(C)C(C)(C)C	2768.5	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,2TBDMS,isomer #5	CC(O)=N[C@H]1[C@@H](OP(=O)(O)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	2716.6	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,2TBDMS,isomer #6	CC(O)=N[C@H]1[C@@H](OP(=O)(O)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	2698.1	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,2TBDMS,isomer #7	CC(O)=N[C@H]1[C@@H](OP(=O)(O)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	2730.3	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,2TBDMS,isomer #8	CC(O)=N[C@H]1[C@@H](OP(=O)(O)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	2706.1	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,2TBDMS,isomer #9	CC(O)=N[C@H]1[C@@H](OP(=O)(O)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	2712.2	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,3TBDMS,isomer #1	CC(=N[C@H]1[C@@H](OP(=O)(O)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)O[Si](C)(C)C(C)(C)C	2914.2	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,3TBDMS,isomer #10	CC(O)=N[C@H]1[C@@H](OP(=O)(O)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	2917.5	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,3TBDMS,isomer #11	CC(O)=N[C@H]1[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)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	2932.8	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,3TBDMS,isomer #12	CC(O)=N[C@H]1[C@@H](OP(=O)(O)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	2925.6	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,3TBDMS,isomer #13	CC(O)=N[C@H]1[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)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	2931.6	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,3TBDMS,isomer #14	CC(O)=N[C@H]1[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)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	2921.4	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,3TBDMS,isomer #2	CC(=N[C@H]1[C@@H](OP(=O)(O)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)O[Si](C)(C)C(C)(C)C	2913.6	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,3TBDMS,isomer #3	CC(=N[C@H]1[C@@H](OP(=O)(O)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)O[Si](C)(C)C(C)(C)C	2932.5	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,3TBDMS,isomer #4	CC(=N[C@H]1[C@@H](OP(=O)(O)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)O[Si](C)(C)C(C)(C)C	2902.6	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,3TBDMS,isomer #5	CC(=N[C@H]1[C@@H](OP(=O)(O)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)O[Si](C)(C)C(C)(C)C	2940.8	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,3TBDMS,isomer #6	CC(=N[C@H]1[C@@H](OP(=O)(O)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)O[Si](C)(C)C(C)(C)C	2935.6	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,3TBDMS,isomer #7	CC(=N[C@H]1[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@H](O)[C@@H]1O)O[Si](C)(C)C(C)(C)C	2943.8	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,3TBDMS,isomer #8	CC(O)=N[C@H]1[C@@H](OP(=O)(O)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	2928.2	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,3TBDMS,isomer #9	CC(O)=N[C@H]1[C@@H](OP(=O)(O)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	2932.8	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,4TBDMS,isomer #1	CC(=N[C@H]1[C@@H](OP(=O)(O)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)O[Si](C)(C)C(C)(C)C	3115.6	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,4TBDMS,isomer #10	CC(O)=N[C@H]1[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)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	3117.0	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,4TBDMS,isomer #11	CC(O)=N[C@H]1[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)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	3122.6	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,4TBDMS,isomer #2	CC(=N[C@H]1[C@@H](OP(=O)(O)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)O[Si](C)(C)C(C)(C)C	3130.2	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,4TBDMS,isomer #3	CC(=N[C@H]1[C@@H](OP(=O)(O)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)O[Si](C)(C)C(C)(C)C	3118.2	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,4TBDMS,isomer #4	CC(=N[C@H]1[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)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)O[Si](C)(C)C(C)(C)C	3118.7	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,4TBDMS,isomer #5	CC(=N[C@H]1[C@@H](OP(=O)(O)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)O[Si](C)(C)C(C)(C)C	3119.3	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,4TBDMS,isomer #6	CC(=N[C@H]1[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)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)O[Si](C)(C)C(C)(C)C	3153.0	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,4TBDMS,isomer #7	CC(=N[C@H]1[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)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)O[Si](C)(C)C(C)(C)C	3132.3	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,4TBDMS,isomer #8	CC(O)=N[C@H]1[C@@H](OP(=O)(O)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	3119.6	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,4TBDMS,isomer #9	CC(O)=N[C@H]1[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)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	3118.7	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,5TBDMS,isomer #1	CC(=N[C@H]1[C@@H](OP(=O)(O)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)O[Si](C)(C)C(C)(C)C	3314.0	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,5TBDMS,isomer #1	CC(=N[C@H]1[C@@H](OP(=O)(O)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)O[Si](C)(C)C(C)(C)C	3207.5	Standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,5TBDMS,isomer #2	CC(=N[C@H]1[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)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)O[Si](C)(C)C(C)(C)C	3318.5	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,5TBDMS,isomer #2	CC(=N[C@H]1[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)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)O[Si](C)(C)C(C)(C)C	3205.0	Standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,5TBDMS,isomer #3	CC(=N[C@H]1[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)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)O[Si](C)(C)C(C)(C)C	3301.5	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,5TBDMS,isomer #3	CC(=N[C@H]1[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)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)O[Si](C)(C)C(C)(C)C	3194.3	Standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,5TBDMS,isomer #4	CC(=N[C@H]1[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)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)O[Si](C)(C)C(C)(C)C	3298.5	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,5TBDMS,isomer #4	CC(=N[C@H]1[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)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)O[Si](C)(C)C(C)(C)C	3182.2	Standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,5TBDMS,isomer #5	CC(O)=N[C@H]1[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)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	3301.0	Semi standard non polar	33892256
N-acetyl-alpha-D-galactosamine 1-phosphate,5TBDMS,isomer #5	CC(O)=N[C@H]1[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)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	3206.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-acetyl-alpha-D-galactosamine 1-phosphate GC-MS (Non-derivatized) - 70eV, Positive	splash10-007k-9130000000-bb2cd550345ad32c04cd	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-acetyl-alpha-D-galactosamine 1-phosphate GC-MS (4 TMS) - 70eV, Positive	splash10-00fs-7121190000-08a7d089badad39cccec	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-acetyl-alpha-D-galactosamine 1-phosphate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-acetyl-alpha-D-galactosamine 1-phosphate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-acetyl-alpha-D-galactosamine 1-phosphate 10V, Positive-QTOF	splash10-0udi-1095000000-530371fec03805432472	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-acetyl-alpha-D-galactosamine 1-phosphate 20V, Positive-QTOF	splash10-0f7k-7390000000-079de5080ed39219d761	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-acetyl-alpha-D-galactosamine 1-phosphate 40V, Positive-QTOF	splash10-0f6t-9520000000-91c020c1365fc61fa036	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-acetyl-alpha-D-galactosamine 1-phosphate 10V, Negative-QTOF	splash10-002k-9201000000-c19e21d58067e10c8647	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-acetyl-alpha-D-galactosamine 1-phosphate 20V, Negative-QTOF	splash10-004i-9110000000-e2959c743b31467efea7	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-acetyl-alpha-D-galactosamine 1-phosphate 40V, Negative-QTOF	splash10-004i-9000000000-87916e73e87bfbaea57e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-acetyl-alpha-D-galactosamine 1-phosphate 10V, Positive-QTOF	splash10-0udi-0269000000-d7cbe5f5a78aadd7edd6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-acetyl-alpha-D-galactosamine 1-phosphate 20V, Positive-QTOF	splash10-0udi-0569000000-450e58a9114c321c81ad	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-acetyl-alpha-D-galactosamine 1-phosphate 40V, Positive-QTOF	splash10-0fk9-6900000000-bfa5a43b0a970abf4b36	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-acetyl-alpha-D-galactosamine 1-phosphate 10V, Negative-QTOF	splash10-0udi-1029000000-0a73961823389cb767a8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-acetyl-alpha-D-galactosamine 1-phosphate 20V, Negative-QTOF	splash10-004i-9021000000-bc2710d02ca965e954c1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-acetyl-alpha-D-galactosamine 1-phosphate 40V, Negative-QTOF	splash10-004j-9000000000-15fc873e4744b09ee8e3	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C18060

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4369589

PDB ID

NG1

ChEBI ID

44313

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Enzymes

Enzyme Details

1. UDP-N-acetylhexosamine pyrophosphorylase

General function:: Involved in nucleotidyltransferase activity
Specific function:: Converts UDP and GlcNAc-1-P into UDP-GlcNAc, and UDP and GalNAc-1-P into UDP-GalNAc. Isoform AGX1 has 2 to 3 times higher activity towards GalNAc-1-P, while isoform AGX2 has 8 times more activity towards GlcNAc-1-P.
Gene Name:: UAP1
Uniprot ID:: Q16222
Molecular weight:: 57027.91

Reactions

Uridine triphosphate + N-acetyl-alpha-D-galactosamine 1-phosphate → Pyrophosphate + UDP-N-acetyl-alpha-D-galactosamine	details

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

Reactions

Adenosine triphosphate + N-Acetyl-b-D-galactosamine → ADP + N-acetyl-alpha-D-galactosamine 1-phosphate	details

Showing metabocard for N-acetyl-alpha-D-galactosamine 1-phosphate (HMDB0059626)

MOL for HMDB0059626 (N-acetyl-alpha-D-galactosamine 1-phosphate)

3D MOL for HMDB0059626 (N-acetyl-alpha-D-galactosamine 1-phosphate)

3D SDF for HMDB0059626 (N-acetyl-alpha-D-galactosamine 1-phosphate)

3D-SDF for HMDB0059626 (N-acetyl-alpha-D-galactosamine 1-phosphate)

PDB for HMDB0059626 (N-acetyl-alpha-D-galactosamine 1-phosphate)

3D PDB for HMDB0059626 (N-acetyl-alpha-D-galactosamine 1-phosphate)

SMILES for HMDB0059626 (N-acetyl-alpha-D-galactosamine 1-phosphate)

INCHI for HMDB0059626 (N-acetyl-alpha-D-galactosamine 1-phosphate)

Structure for HMDB0059626 (N-acetyl-alpha-D-galactosamine 1-phosphate)

3D Structure for HMDB0059626 (N-acetyl-alpha-D-galactosamine 1-phosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions