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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2021-09-14 15:45:59 UTC

HMDB ID

HMDB0001104

Secondary Accession Numbers

HMDB0011755
HMDB01104
HMDB11755

Metabolite Identification

Common Name

N-Acetyl-b-glucosaminylamine

Description

N-Acetyl-b-glucosaminylamine is the product of a reaction catalyzed vy the enzyme N(4)-(beta-N-acetylglucosaminyl)-L-asparaginase [EC 3.5.1.26, Aspartylglucosaminidase, AGA]. AGA is a key enzyme in the catabolism of N-linked oligosaccharides of glycoproteins. It cleaves the asparagine from the residual N-acetylglucosamines as one of the final steps in the lysosomal breakdown of glycoproteins. Aspartylglucosaminuria (AGU) is a lysosomal disease caused by deficiency of N-aspartyl-beta-glucosaminidase. AGU is the only known lysosomal storage disease caused by an amidase deficiency. (OMIM208400 ).

Structure

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

HMDB0001104
     RDKit          3D
N-Acetyl-b-glucosaminylamine
 31 31  0  0  0  0  0  0  0  0999 V2000
    4.3938   -0.1610   -0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1501    0.0141    0.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1827    0.3210    1.8705 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9089   -0.1808    0.0130 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6342   -0.0310    0.7087 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0717    1.1372    0.1051 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6020    2.3484    0.5242 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4042    1.1088    0.4691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9877    0.0620   -0.2810 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4848    0.1858   -0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9570    1.4081   -0.5392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5473   -1.2217    0.3365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9158   -2.2861   -0.5048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0991   -1.3187    0.6366 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0323   -1.9627    1.8893 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5778    0.7310   -0.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2425   -1.0403   -0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2654   -0.3784    0.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8406   -0.4398   -0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8670    0.2471    1.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0197    1.0452   -1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4497    2.4986    1.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3407    3.1731   -0.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7050    0.1682   -1.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0026   -0.6334   -0.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6857    0.0947    0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2905    2.1069   -0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1709   -1.3690    1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8625   -2.0351   -1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3977   -2.0297   -0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6806   -1.5625    2.4688 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
  7 23  1  0
  9 24  1  6
 10 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  1
 13 29  1  0
 14 30  1  6
 15 31  1  0
M  END


  Mrv0541 02231218552D          

 15 15  0  0  1  0            999 V2000
    0.3447    0.0531    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3750   -0.3636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3447    0.8751    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1856   -0.7273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0909    0.0531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3750   -1.1856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3750    1.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0569    1.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8902   -1.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0909    0.8751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7955   -0.3636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8864   -1.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6099   -0.7349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955    1.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4243    0.7538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  1  0  0  0
 14 15  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001104

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H16N2O5/c1-3(12)10-5-7(14)6(13)4(2-11)15-8(5)9/h4-8,11,13-14H,2,9H2,1H3,(H,10,12)/t4-,5-,6-,7-,8-/m1/s1

> <INCHI_KEY>
MCGXOCXFFNKASF-FMDGEEDCSA-N

> <FORMULA>
C8H16N2O5

> <MOLECULAR_WEIGHT>
220.223

> <EXACT_MASS>
220.105921632

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
21.58017742540492

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.52

> <JCHEM_LOGP>
-3.327456208333333

> <ALOGPS_LOGS>
0.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.120077518981109

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.50710746367065

> <JCHEM_PKA_STRONGEST_BASIC>
6.961794104818264

> <JCHEM_POLAR_SURFACE_AREA>
125.04

> <JCHEM_REFRACTIVITY>
48.6822

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-acetyl-β-D-glucosaminylamine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001104
     RDKit          3D
N-Acetyl-b-glucosaminylamine
 31 31  0  0  0  0  0  0  0  0999 V2000
    4.3938   -0.1610   -0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1501    0.0141    0.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1827    0.3210    1.8705 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9089   -0.1808    0.0130 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6342   -0.0310    0.7087 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0717    1.1372    0.1051 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6020    2.3484    0.5242 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4042    1.1088    0.4691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9877    0.0620   -0.2810 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4848    0.1858   -0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9570    1.4081   -0.5392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5473   -1.2217    0.3365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9158   -2.2861   -0.5048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0991   -1.3187    0.6366 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0323   -1.9627    1.8893 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5778    0.7310   -0.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2425   -1.0403   -0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2654   -0.3784    0.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8406   -0.4398   -0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8670    0.2471    1.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0197    1.0452   -1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4497    2.4986    1.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3407    3.1731   -0.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7050    0.1682   -1.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0026   -0.6334   -0.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6857    0.0947    0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2905    2.1069   -0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1709   -1.3690    1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8625   -2.0351   -1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3977   -2.0297   -0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6806   -1.5625    2.4688 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
  7 23  1  0
  9 24  1  6
 10 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  1
 13 29  1  0
 14 30  1  6
 15 31  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0       0.643   0.099   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.700  -0.679   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.643   1.634   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       2.213  -1.358   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -2.036   0.099   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.700  -2.213   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -0.700   2.404   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       1.973   2.404   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       3.528  -2.128   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.036   1.634   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.352  -0.679   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.521  -3.670   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.872  -1.372   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.352   2.404   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.525   1.407   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1    9                                                       
CONECT    5    2   10   11                                                  
CONECT    6    2                                                            
CONECT    7    3   10                                                       
CONECT    8    3                                                            
CONECT    9    4   12   13                                                  
CONECT   10    5   14    7                                                  
CONECT   11    5                                                            
CONECT   12    9                                                            
CONECT   13    9                                                            
CONECT   14   10   15                                                       
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0001104
HETATM    1  C1  UNL     1       4.394  -0.161  -0.121  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.150   0.014   0.671  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.183   0.321   1.871  1.00  0.00           O  
HETATM    4  N1  UNL     1       1.909  -0.181   0.013  1.00  0.00           N  
HETATM    5  C3  UNL     1       0.634  -0.031   0.709  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.072   1.137   0.105  1.00  0.00           C  
HETATM    7  N2  UNL     1       0.602   2.348   0.524  1.00  0.00           N  
HETATM    8  O2  UNL     1      -1.404   1.109   0.469  1.00  0.00           O  
HETATM    9  C5  UNL     1      -1.988   0.062  -0.281  1.00  0.00           C  
HETATM   10  C6  UNL     1      -3.485   0.186  -0.093  1.00  0.00           C  
HETATM   11  O3  UNL     1      -3.957   1.408  -0.539  1.00  0.00           O  
HETATM   12  C7  UNL     1      -1.547  -1.222   0.337  1.00  0.00           C  
HETATM   13  O4  UNL     1      -1.916  -2.286  -0.505  1.00  0.00           O  
HETATM   14  C8  UNL     1      -0.099  -1.319   0.637  1.00  0.00           C  
HETATM   15  O5  UNL     1       0.032  -1.963   1.889  1.00  0.00           O  
HETATM   16  H1  UNL     1       4.578   0.731  -0.781  1.00  0.00           H  
HETATM   17  H2  UNL     1       4.242  -1.040  -0.788  1.00  0.00           H  
HETATM   18  H3  UNL     1       5.265  -0.378   0.514  1.00  0.00           H  
HETATM   19  H4  UNL     1       1.841  -0.440  -0.996  1.00  0.00           H  
HETATM   20  H5  UNL     1       0.867   0.247   1.778  1.00  0.00           H  
HETATM   21  H6  UNL     1      -0.020   1.045  -1.005  1.00  0.00           H  
HETATM   22  H7  UNL     1       0.450   2.499   1.542  1.00  0.00           H  
HETATM   23  H8  UNL     1       0.341   3.173  -0.049  1.00  0.00           H  
HETATM   24  H9  UNL     1      -1.705   0.168  -1.353  1.00  0.00           H  
HETATM   25  H10 UNL     1      -4.003  -0.633  -0.653  1.00  0.00           H  
HETATM   26  H11 UNL     1      -3.686   0.095   0.998  1.00  0.00           H  
HETATM   27  H12 UNL     1      -3.291   2.107  -0.343  1.00  0.00           H  
HETATM   28  H13 UNL     1      -2.171  -1.369   1.266  1.00  0.00           H  
HETATM   29  H14 UNL     1      -1.863  -2.035  -1.457  1.00  0.00           H  
HETATM   30  H15 UNL     1       0.398  -2.030  -0.087  1.00  0.00           H  
HETATM   31  H16 UNL     1      -0.681  -1.563   2.469  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   23
CONECT    8    9
CONECT    9   10   12   24
CONECT   10   11   25   26
CONECT   11   27
CONECT   12   13   14   28
CONECT   13   29
CONECT   14   15   30
CONECT   15   31
END

HMDB0001104
     RDKit          3D
N-Acetyl-b-glucosaminylamine
 31 31  0  0  0  0  0  0  0  0999 V2000
    4.3938   -0.1610   -0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1501    0.0141    0.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1827    0.3210    1.8705 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9089   -0.1808    0.0130 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6342   -0.0310    0.7087 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0717    1.1372    0.1051 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6020    2.3484    0.5242 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4042    1.1088    0.4691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9877    0.0620   -0.2810 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4848    0.1858   -0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9570    1.4081   -0.5392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5473   -1.2217    0.3365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9158   -2.2861   -0.5048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0991   -1.3187    0.6366 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0323   -1.9627    1.8893 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5778    0.7310   -0.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2425   -1.0403   -0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2654   -0.3784    0.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8406   -0.4398   -0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8670    0.2471    1.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0197    1.0452   -1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4497    2.4986    1.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3407    3.1731   -0.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7050    0.1682   -1.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0026   -0.6334   -0.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6857    0.0947    0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2905    2.1069   -0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1709   -1.3690    1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8625   -2.0351   -1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3977   -2.0297   -0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6806   -1.5625    2.4688 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
  7 23  1  0
  9 24  1  6
 10 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  1
 13 29  1  0
 14 30  1  6
 15 31  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
N-Acetyl-b-D-glucosaminylamine	HMDB
N-Acetyl-beta-D-glucosaminylamine	HMDB
N-Acetyl-beta-delta-glucosaminylamine	HMDB
N-Acetyl-beta-glucosaminylamine	HMDB

Chemical Formula

C₈H₁₆N₂O₅

Average Molecular Weight

220.223

Monoisotopic Molecular Weight

220.105921632

IUPAC Name

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

Traditional Name

N-acetyl-β-D-glucosaminylamine

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C8H16N2O5/c1-3(12)10-5-7(14)6(13)4(2-11)15-8(5)9/h4-8,11,13-14H,2,9H2,1H3,(H,10,12)/t4-,5-,6-,7-,8-/m1/s1

InChI Key

MCGXOCXFFNKASF-FMDGEEDCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Hexoses

Alternative Parents

Substituents

Hexose monosaccharide
Oxane
Acetamide
Carboxamide group
Hemiaminal
Secondary alcohol
Secondary carboxylic acid amide
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organonitrogen compound
Primary aliphatic amine
Organic oxide
Organopnictogen compound
Alcohol
Organic nitrogen compound
Primary alcohol
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

glucosaminylamine (CHEBI:15947 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Prostate Tissue (PMID: 19212411)

Excreta

Biofluid or Excreta

Feces (PMID: 27543620)

Cellular substructure

Cytoplasm (HMDB: HMDB0001104)

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

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M-H]-	Not Available	155.3	http://allccs.zhulab.cn/database/detail?ID=AllCCS00002136

Predicted Molecular Properties

Property	Value	Source
Water Solubility	224 g/L	ALOGPS
logP	-2.5	ALOGPS
logP	-3.3	ChemAxon
logS	0.01	ALOGPS
pKa (Strongest Acidic)	12.51	ChemAxon
pKa (Strongest Basic)	6.96	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	125.04 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	48.68 m³·mol⁻¹	ChemAxon
Polarizability	21.58 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]+	151.29	31661259
DarkChem	[M-H]-	145.743	31661259
AllCCS	[M+H]+	149.986	32859911
AllCCS	[M-H]-	146.811	32859911
DeepCCS	[M+H]+	153.714	30932474
DeepCCS	[M-H]-	151.318	30932474
DeepCCS	[M-2H]-	185.621	30932474
DeepCCS	[M+Na]+	160.314	30932474
AllCCS	[M+H]+	150.0	32859911
AllCCS	[M+H-H2O]+	146.3	32859911
AllCCS	[M+NH4]+	153.4	32859911
AllCCS	[M+Na]+	154.4	32859911
AllCCS	[M-H]-	146.8	32859911
AllCCS	[M+Na-2H]-	147.4	32859911
AllCCS	[M+HCOO]-	148.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Acetyl-b-glucosaminylamine	CC(=O)N[C@H]1[C@H](N)O[C@H](CO)[C@@H](O)[C@@H]1O	3338.9	Standard polar	33892256
N-Acetyl-b-glucosaminylamine	CC(=O)N[C@H]1[C@H](N)O[C@H](CO)[C@@H](O)[C@@H]1O	2231.0	Standard non polar	33892256
N-Acetyl-b-glucosaminylamine	CC(=O)N[C@H]1[C@H](N)O[C@H](CO)[C@@H](O)[C@@H]1O	2159.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Acetyl-b-glucosaminylamine,1TMS,isomer #1	CC(=O)N[C@H]1[C@H](N)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O	1982.1	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,1TMS,isomer #2	CC(=O)N[C@H]1[C@H](N)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O	1995.5	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,1TMS,isomer #3	CC(=O)N[C@H]1[C@H](N)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C	2002.4	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,1TMS,isomer #4	CC(=O)N[C@H]1[C@H](N[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O	1994.8	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,1TMS,isomer #5	CC(=O)N([C@H]1[C@H](N)O[C@H](CO)[C@@H](O)[C@@H]1O)[Si](C)(C)C	1898.1	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,2TMS,isomer #1	CC(=O)N[C@H]1[C@H](N)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2014.6	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,2TMS,isomer #10	CC(=O)N([C@H]1[C@H](N[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O)[Si](C)(C)C	1977.0	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,2TMS,isomer #11	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1N([Si](C)(C)C)[Si](C)(C)C	2139.9	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,2TMS,isomer #2	CC(=O)N[C@H]1[C@H](N)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2031.9	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,2TMS,isomer #3	CC(=O)N[C@H]1[C@H](N[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O	2044.1	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,2TMS,isomer #4	CC(=O)N([C@H]1[C@H](N)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O)[Si](C)(C)C	1949.4	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,2TMS,isomer #5	CC(=O)N[C@H]1[C@H](N)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2024.9	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,2TMS,isomer #6	CC(=O)N[C@H]1[C@H](N[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O	2040.9	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,2TMS,isomer #7	CC(=O)N([C@H]1[C@H](N)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	1955.7	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,2TMS,isomer #8	CC(=O)N[C@H]1[C@H](N[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C	2047.0	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,2TMS,isomer #9	CC(=O)N([C@H]1[C@H](N)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	1959.1	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,3TMS,isomer #1	CC(=O)N[C@H]1[C@H](N)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2069.6	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,3TMS,isomer #10	CC(=O)N([C@H]1[C@H](N[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	2030.7	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,3TMS,isomer #11	CC(=O)N[C@@H]1[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](CO)O[C@H]1N([Si](C)(C)C)[Si](C)(C)C	2161.1	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,3TMS,isomer #12	CC(=O)N([C@H]1[C@H](N[Si](C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2044.4	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,3TMS,isomer #13	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](CO)O[C@H]1N([Si](C)(C)C)[Si](C)(C)C	2164.7	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,3TMS,isomer #14	CC(=O)N([C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2088.7	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,3TMS,isomer #2	CC(=O)N[C@H]1[C@H](N[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	2105.0	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,3TMS,isomer #3	CC(=O)N([C@H]1[C@H](N)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O)[Si](C)(C)C	2032.3	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,3TMS,isomer #4	CC(=O)N[C@H]1[C@H](N[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	2106.0	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,3TMS,isomer #5	CC(=O)N([C@H]1[C@H](N)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2029.6	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,3TMS,isomer #6	CC(=O)N([C@H]1[C@H](N[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@@H]1O)[Si](C)(C)C	2003.7	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,3TMS,isomer #7	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[Si](C)(C)C)O[C@H]1N([Si](C)(C)C)[Si](C)(C)C	2132.7	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,3TMS,isomer #8	CC(=O)N[C@H]1[C@H](N[Si](C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	2103.9	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,3TMS,isomer #9	CC(=O)N([C@H]1[C@H](N)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C	2018.9	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,4TMS,isomer #1	CC(=O)N[C@H]1[C@H](N[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	2132.8	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,4TMS,isomer #1	CC(=O)N[C@H]1[C@H](N[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	2169.1	Standard non polar	33892256
N-Acetyl-b-glucosaminylamine,4TMS,isomer #1	CC(=O)N[C@H]1[C@H](N[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	2536.2	Standard polar	33892256
N-Acetyl-b-glucosaminylamine,4TMS,isomer #10	CC(=O)N([C@@H]1[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](CO)O[C@H]1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2135.1	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,4TMS,isomer #10	CC(=O)N([C@@H]1[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](CO)O[C@H]1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2257.3	Standard non polar	33892256
N-Acetyl-b-glucosaminylamine,4TMS,isomer #10	CC(=O)N([C@@H]1[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](CO)O[C@H]1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2479.5	Standard polar	33892256
N-Acetyl-b-glucosaminylamine,4TMS,isomer #11	CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](CO)O[C@H]1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2150.8	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,4TMS,isomer #11	CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](CO)O[C@H]1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2241.5	Standard non polar	33892256
N-Acetyl-b-glucosaminylamine,4TMS,isomer #11	CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](CO)O[C@H]1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2501.7	Standard polar	33892256
N-Acetyl-b-glucosaminylamine,4TMS,isomer #2	CC(=O)N([C@H]1[C@H](N)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	2093.3	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,4TMS,isomer #2	CC(=O)N([C@H]1[C@H](N)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	2135.3	Standard non polar	33892256
N-Acetyl-b-glucosaminylamine,4TMS,isomer #2	CC(=O)N([C@H]1[C@H](N)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	2738.8	Standard polar	33892256
N-Acetyl-b-glucosaminylamine,4TMS,isomer #3	CC(=O)N([C@H]1[C@H](N[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	2097.6	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,4TMS,isomer #3	CC(=O)N([C@H]1[C@H](N[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	2196.5	Standard non polar	33892256
N-Acetyl-b-glucosaminylamine,4TMS,isomer #3	CC(=O)N([C@H]1[C@H](N[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	2418.0	Standard polar	33892256
N-Acetyl-b-glucosaminylamine,4TMS,isomer #4	CC(=O)N[C@@H]1[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[C@H]1N([Si](C)(C)C)[Si](C)(C)C	2209.5	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,4TMS,isomer #4	CC(=O)N[C@@H]1[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[C@H]1N([Si](C)(C)C)[Si](C)(C)C	2229.6	Standard non polar	33892256
N-Acetyl-b-glucosaminylamine,4TMS,isomer #4	CC(=O)N[C@@H]1[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[C@H]1N([Si](C)(C)C)[Si](C)(C)C	2603.0	Standard polar	33892256
N-Acetyl-b-glucosaminylamine,4TMS,isomer #5	CC(=O)N([C@H]1[C@H](N[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	2117.4	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,4TMS,isomer #5	CC(=O)N([C@H]1[C@H](N[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	2197.0	Standard non polar	33892256
N-Acetyl-b-glucosaminylamine,4TMS,isomer #5	CC(=O)N([C@H]1[C@H](N[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	2439.7	Standard polar	33892256
N-Acetyl-b-glucosaminylamine,4TMS,isomer #6	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](CO[Si](C)(C)C)O[C@H]1N([Si](C)(C)C)[Si](C)(C)C	2205.6	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,4TMS,isomer #6	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](CO[Si](C)(C)C)O[C@H]1N([Si](C)(C)C)[Si](C)(C)C	2241.0	Standard non polar	33892256
N-Acetyl-b-glucosaminylamine,4TMS,isomer #6	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](CO[Si](C)(C)C)O[C@H]1N([Si](C)(C)C)[Si](C)(C)C	2561.1	Standard polar	33892256
N-Acetyl-b-glucosaminylamine,4TMS,isomer #7	CC(=O)N([C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[Si](C)(C)C)O[C@H]1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2118.8	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,4TMS,isomer #7	CC(=O)N([C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[Si](C)(C)C)O[C@H]1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2277.0	Standard non polar	33892256
N-Acetyl-b-glucosaminylamine,4TMS,isomer #7	CC(=O)N([C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[Si](C)(C)C)O[C@H]1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2599.1	Standard polar	33892256
N-Acetyl-b-glucosaminylamine,4TMS,isomer #8	CC(=O)N([C@H]1[C@H](N[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	2102.8	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,4TMS,isomer #8	CC(=O)N([C@H]1[C@H](N[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	2182.8	Standard non polar	33892256
N-Acetyl-b-glucosaminylamine,4TMS,isomer #8	CC(=O)N([C@H]1[C@H](N[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	2377.1	Standard polar	33892256
N-Acetyl-b-glucosaminylamine,4TMS,isomer #9	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO)O[C@H]1N([Si](C)(C)C)[Si](C)(C)C	2200.4	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,4TMS,isomer #9	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO)O[C@H]1N([Si](C)(C)C)[Si](C)(C)C	2211.8	Standard non polar	33892256
N-Acetyl-b-glucosaminylamine,4TMS,isomer #9	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO)O[C@H]1N([Si](C)(C)C)[Si](C)(C)C	2490.9	Standard polar	33892256
N-Acetyl-b-glucosaminylamine,5TMS,isomer #1	CC(=O)N([C@H]1[C@H](N[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	2162.9	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,5TMS,isomer #1	CC(=O)N([C@H]1[C@H](N[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	2246.2	Standard non polar	33892256
N-Acetyl-b-glucosaminylamine,5TMS,isomer #1	CC(=O)N([C@H]1[C@H](N[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	2275.7	Standard polar	33892256
N-Acetyl-b-glucosaminylamine,5TMS,isomer #2	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[C@H]1N([Si](C)(C)C)[Si](C)(C)C	2220.5	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,5TMS,isomer #2	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[C@H]1N([Si](C)(C)C)[Si](C)(C)C	2279.5	Standard non polar	33892256
N-Acetyl-b-glucosaminylamine,5TMS,isomer #2	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[C@H]1N([Si](C)(C)C)[Si](C)(C)C	2386.7	Standard polar	33892256
N-Acetyl-b-glucosaminylamine,5TMS,isomer #3	CC(=O)N([C@@H]1[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[C@H]1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2211.4	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,5TMS,isomer #3	CC(=O)N([C@@H]1[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[C@H]1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2325.5	Standard non polar	33892256
N-Acetyl-b-glucosaminylamine,5TMS,isomer #3	CC(=O)N([C@@H]1[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[C@H]1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2315.4	Standard polar	33892256
N-Acetyl-b-glucosaminylamine,5TMS,isomer #4	CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](CO[Si](C)(C)C)O[C@H]1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2212.3	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,5TMS,isomer #4	CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](CO[Si](C)(C)C)O[C@H]1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2317.4	Standard non polar	33892256
N-Acetyl-b-glucosaminylamine,5TMS,isomer #4	CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](CO[Si](C)(C)C)O[C@H]1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2340.3	Standard polar	33892256
N-Acetyl-b-glucosaminylamine,5TMS,isomer #5	CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO)O[C@H]1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2216.9	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,5TMS,isomer #5	CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO)O[C@H]1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2312.0	Standard non polar	33892256
N-Acetyl-b-glucosaminylamine,5TMS,isomer #5	CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO)O[C@H]1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2284.0	Standard polar	33892256
N-Acetyl-b-glucosaminylamine,6TMS,isomer #1	CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[C@H]1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2288.9	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,6TMS,isomer #1	CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[C@H]1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2369.4	Standard non polar	33892256
N-Acetyl-b-glucosaminylamine,6TMS,isomer #1	CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[C@H]1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2235.9	Standard polar	33892256
N-Acetyl-b-glucosaminylamine,1TBDMS,isomer #1	CC(=O)N[C@H]1[C@H](N)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	2248.2	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,1TBDMS,isomer #2	CC(=O)N[C@H]1[C@H](N)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	2256.2	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,1TBDMS,isomer #3	CC(=O)N[C@H]1[C@H](N)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	2263.3	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,1TBDMS,isomer #4	CC(=O)N[C@H]1[C@H](N[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O	2269.8	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,1TBDMS,isomer #5	CC(=O)N([C@H]1[C@H](N)O[C@H](CO)[C@@H](O)[C@@H]1O)[Si](C)(C)C(C)(C)C	2176.4	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,2TBDMS,isomer #1	CC(=O)N[C@H]1[C@H](N)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	2494.2	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,2TBDMS,isomer #10	CC(=O)N([C@H]1[C@H](N[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O)[Si](C)(C)C(C)(C)C	2446.5	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,2TBDMS,isomer #11	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2577.3	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,2TBDMS,isomer #2	CC(=O)N[C@H]1[C@H](N)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	2520.4	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,2TBDMS,isomer #3	CC(=O)N[C@H]1[C@H](N[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	2525.2	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,2TBDMS,isomer #4	CC(=O)N([C@H]1[C@H](N)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O)[Si](C)(C)C(C)(C)C	2432.3	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,2TBDMS,isomer #5	CC(=O)N[C@H]1[C@H](N)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	2478.5	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,2TBDMS,isomer #6	CC(=O)N[C@H]1[C@H](N[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	2532.1	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,2TBDMS,isomer #7	CC(=O)N([C@H]1[C@H](N)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)[Si](C)(C)C(C)(C)C	2413.4	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,2TBDMS,isomer #8	CC(=O)N[C@H]1[C@H](N[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	2522.2	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,2TBDMS,isomer #9	CC(=O)N([C@H]1[C@H](N)O[C@H](CO)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2413.2	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,3TBDMS,isomer #1	CC(=O)N[C@H]1[C@H](N)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	2732.5	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,3TBDMS,isomer #10	CC(=O)N([C@H]1[C@H](N[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	2687.0	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,3TBDMS,isomer #11	CC(=O)N[C@@H]1[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[C@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2842.4	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,3TBDMS,isomer #12	CC(=O)N([C@H]1[C@H](N[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	2686.2	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,3TBDMS,isomer #13	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO)O[C@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2823.4	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,3TBDMS,isomer #14	CC(=O)N([C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2754.6	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,3TBDMS,isomer #2	CC(=O)N[C@H]1[C@H](N[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	2769.6	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,3TBDMS,isomer #3	CC(=O)N([C@H]1[C@H](N)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	2674.1	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,3TBDMS,isomer #4	CC(=O)N[C@H]1[C@H](N[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	2751.5	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,3TBDMS,isomer #5	CC(=O)N([C@H]1[C@H](N)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	2667.9	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,3TBDMS,isomer #6	CC(=O)N([C@H]1[C@H](N[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	2687.3	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,3TBDMS,isomer #7	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2834.3	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,3TBDMS,isomer #8	CC(=O)N[C@H]1[C@H](N[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	2729.3	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,3TBDMS,isomer #9	CC(=O)N([C@H]1[C@H](N)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	2638.7	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,4TBDMS,isomer #1	CC(=O)N[C@H]1[C@H](N[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	2947.7	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,4TBDMS,isomer #1	CC(=O)N[C@H]1[C@H](N[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	2939.2	Standard non polar	33892256
N-Acetyl-b-glucosaminylamine,4TBDMS,isomer #1	CC(=O)N[C@H]1[C@H](N[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	2926.5	Standard polar	33892256
N-Acetyl-b-glucosaminylamine,4TBDMS,isomer #10	CC(=O)N([C@@H]1[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[C@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3010.6	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,4TBDMS,isomer #10	CC(=O)N([C@@H]1[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[C@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3023.1	Standard non polar	33892256
N-Acetyl-b-glucosaminylamine,4TBDMS,isomer #10	CC(=O)N([C@@H]1[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[C@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2836.0	Standard polar	33892256
N-Acetyl-b-glucosaminylamine,4TBDMS,isomer #11	CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO)O[C@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3000.5	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,4TBDMS,isomer #11	CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO)O[C@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2994.7	Standard non polar	33892256
N-Acetyl-b-glucosaminylamine,4TBDMS,isomer #11	CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO)O[C@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2854.5	Standard polar	33892256
N-Acetyl-b-glucosaminylamine,4TBDMS,isomer #2	CC(=O)N([C@H]1[C@H](N)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	2894.0	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,4TBDMS,isomer #2	CC(=O)N([C@H]1[C@H](N)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	2917.8	Standard non polar	33892256
N-Acetyl-b-glucosaminylamine,4TBDMS,isomer #2	CC(=O)N([C@H]1[C@H](N)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	3007.6	Standard polar	33892256
N-Acetyl-b-glucosaminylamine,4TBDMS,isomer #3	CC(=O)N([C@H]1[C@H](N[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	2905.4	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,4TBDMS,isomer #3	CC(=O)N([C@H]1[C@H](N[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	2976.0	Standard non polar	33892256
N-Acetyl-b-glucosaminylamine,4TBDMS,isomer #3	CC(=O)N([C@H]1[C@H](N[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	2852.0	Standard polar	33892256
N-Acetyl-b-glucosaminylamine,4TBDMS,isomer #4	CC(=O)N[C@@H]1[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3065.4	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,4TBDMS,isomer #4	CC(=O)N[C@@H]1[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3009.2	Standard non polar	33892256
N-Acetyl-b-glucosaminylamine,4TBDMS,isomer #4	CC(=O)N[C@@H]1[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2917.4	Standard polar	33892256
N-Acetyl-b-glucosaminylamine,4TBDMS,isomer #5	CC(=O)N([C@H]1[C@H](N[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	2911.2	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,4TBDMS,isomer #5	CC(=O)N([C@H]1[C@H](N[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	2979.8	Standard non polar	33892256
N-Acetyl-b-glucosaminylamine,4TBDMS,isomer #5	CC(=O)N([C@H]1[C@H](N[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	2868.1	Standard polar	33892256
N-Acetyl-b-glucosaminylamine,4TBDMS,isomer #6	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3049.2	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,4TBDMS,isomer #6	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3012.3	Standard non polar	33892256
N-Acetyl-b-glucosaminylamine,4TBDMS,isomer #6	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2899.1	Standard polar	33892256
N-Acetyl-b-glucosaminylamine,4TBDMS,isomer #7	CC(=O)N([C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3006.4	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,4TBDMS,isomer #7	CC(=O)N([C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3042.5	Standard non polar	33892256
N-Acetyl-b-glucosaminylamine,4TBDMS,isomer #7	CC(=O)N([C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2926.5	Standard polar	33892256
N-Acetyl-b-glucosaminylamine,4TBDMS,isomer #8	CC(=O)N([C@H]1[C@H](N[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	2897.8	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,4TBDMS,isomer #8	CC(=O)N([C@H]1[C@H](N[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	2958.1	Standard non polar	33892256
N-Acetyl-b-glucosaminylamine,4TBDMS,isomer #8	CC(=O)N([C@H]1[C@H](N[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	2821.0	Standard polar	33892256
N-Acetyl-b-glucosaminylamine,4TBDMS,isomer #9	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[C@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3041.7	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,4TBDMS,isomer #9	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[C@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2978.6	Standard non polar	33892256
N-Acetyl-b-glucosaminylamine,4TBDMS,isomer #9	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[C@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2844.0	Standard polar	33892256
N-Acetyl-b-glucosaminylamine,5TBDMS,isomer #1	CC(=O)N([C@H]1[C@H](N[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	3115.9	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,5TBDMS,isomer #1	CC(=O)N([C@H]1[C@H](N[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	3143.3	Standard non polar	33892256
N-Acetyl-b-glucosaminylamine,5TBDMS,isomer #1	CC(=O)N([C@H]1[C@H](N[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	2849.0	Standard polar	33892256
N-Acetyl-b-glucosaminylamine,5TBDMS,isomer #2	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3274.6	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,5TBDMS,isomer #2	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3176.1	Standard non polar	33892256
N-Acetyl-b-glucosaminylamine,5TBDMS,isomer #2	CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2872.2	Standard polar	33892256
N-Acetyl-b-glucosaminylamine,5TBDMS,isomer #3	CC(=O)N([C@@H]1[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3249.0	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,5TBDMS,isomer #3	CC(=O)N([C@@H]1[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3220.4	Standard non polar	33892256
N-Acetyl-b-glucosaminylamine,5TBDMS,isomer #3	CC(=O)N([C@@H]1[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2831.3	Standard polar	33892256
N-Acetyl-b-glucosaminylamine,5TBDMS,isomer #4	CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3248.3	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,5TBDMS,isomer #4	CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3202.0	Standard non polar	33892256
N-Acetyl-b-glucosaminylamine,5TBDMS,isomer #4	CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2856.1	Standard polar	33892256
N-Acetyl-b-glucosaminylamine,5TBDMS,isomer #5	CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[C@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3243.8	Semi standard non polar	33892256
N-Acetyl-b-glucosaminylamine,5TBDMS,isomer #5	CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[C@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3198.3	Standard non polar	33892256
N-Acetyl-b-glucosaminylamine,5TBDMS,isomer #5	CC(=O)N([C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[C@H]1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2815.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-b-glucosaminylamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-5910000000-55cf8989a8ee5ad6a5bb	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-b-glucosaminylamine GC-MS (3 TMS) - 70eV, Positive	splash10-00di-9888500000-904a7bbedb6489ee080f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-b-glucosaminylamine 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Acetyl-b-glucosaminylamine 40V, Positive-QTOF	splash10-0006-9000000000-d0e730f77ae8080578c1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Acetyl-b-glucosaminylamine 20V, Positive-QTOF	splash10-01rt-9300000000-8a73183aaa07207c4005	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Acetyl-b-glucosaminylamine 10V, Positive-QTOF	splash10-03ea-7910000000-6fcdda01547209a571d8	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-b-glucosaminylamine 10V, Positive-QTOF	splash10-00di-1490000000-4a95de73126d7e3510a3	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-b-glucosaminylamine 20V, Positive-QTOF	splash10-0it9-2930000000-88e82f81171493113218	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-b-glucosaminylamine 40V, Positive-QTOF	splash10-01ox-9200000000-095efea0d2143d57e3b9	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-b-glucosaminylamine 10V, Negative-QTOF	splash10-014i-4790000000-4d0ecd54901b2c878744	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-b-glucosaminylamine 20V, Negative-QTOF	splash10-004i-9820000000-6c949d2435789fb40057	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-b-glucosaminylamine 40V, Negative-QTOF	splash10-0a4l-9100000000-9bb19f3ebf9bf6fd36f4	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-b-glucosaminylamine 10V, Negative-QTOF	splash10-052b-9000000000-1e1fdde7a42a30e29a9c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-b-glucosaminylamine 20V, Negative-QTOF	splash10-066r-9860000000-cfced9bd44ba942756d1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-b-glucosaminylamine 40V, Negative-QTOF	splash10-0a4i-9000000000-3cabf052510d8612b4d4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-b-glucosaminylamine 10V, Positive-QTOF	splash10-0fk9-0190000000-1438481eb27254d558fd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-b-glucosaminylamine 20V, Positive-QTOF	splash10-0fk9-5980000000-b2a1313fa91b35c0b575	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-b-glucosaminylamine 40V, Positive-QTOF	splash10-074i-9200000000-42dcf5c50cb2d7e239de	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm (predicted from logP)

Biospecimen Locations

Feces
Prostate Tissue

Tissue Locations

Not Available

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	27543620	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	29808030	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Prostate Tissue	Detected and Quantified	0.5 (0.0-1.0) umol/g tissue	Adult (>18 years old)	Both	Prostate Cancer	19212411	details

Associated Disorders and Diseases

Disease References

Prostate cancer

Sreekumar A, Poisson LM, Rajendiran TM, Khan AP, Cao Q, Yu J, Laxman B, Mehra R, Lonigro RJ, Li Y, Nyati MK, Ahsan A, Kalyana-Sundaram S, Han B, Cao X, Byun J, Omenn GS, Ghosh D, Pennathur S, Alexander DC, Berger A, Shuster JR, Wei JT, Varambally S, Beecher C, Chinnaiyan AM: Metabolomic profiles delineate potential role for sarcosine in prostate cancer progression. Nature. 2009 Feb 12;457(7231):910-4. doi: 10.1038/nature07762. [PubMed:19212411 ]

Associated OMIM IDs

176807 (Prostate cancer)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022426

KNApSAcK ID

Not Available

Chemspider ID

388560

KEGG Compound ID

C01239

BioCyc ID

N-ACETYL-BETA-GLUCOSAMINYLAMINE

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

6006

PubChem Compound

439454

PDB ID

Not Available

ChEBI ID

15947

Food Biomarker Ontology

Not Available

VMH ID

M02521

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Enzymes

Enzyme Details

1. N(4)-(beta-N-acetylglucosaminyl)-L-asparaginase

General function:: Involved in hydrolase activity
Specific function:: Cleaves the GlcNAc-Asn bond which joins oligosaccharides to the peptide of asparagine-linked glycoproteins.
Gene Name:: AGA
Uniprot ID:: P20933
Molecular weight:: 37207.955

Reactions

N(4)-(beta-N-acetyl-D-glucosaminyl)-L-asparagine + Water → N-Acetyl-b-glucosaminylamine + L-Aspartic acid	details

Showing metabocard for N-Acetyl-b-glucosaminylamine (HMDB0001104)

MOL for HMDB0001104 (N-Acetyl-b-glucosaminylamine)

3D MOL for HMDB0001104 (N-Acetyl-b-glucosaminylamine)

3D SDF for HMDB0001104 (N-Acetyl-b-glucosaminylamine)

3D-SDF for HMDB0001104 (N-Acetyl-b-glucosaminylamine)

PDB for HMDB0001104 (N-Acetyl-b-glucosaminylamine)

3D PDB for HMDB0001104 (N-Acetyl-b-glucosaminylamine)

SMILES for HMDB0001104 (N-Acetyl-b-glucosaminylamine)

INCHI for HMDB0001104 (N-Acetyl-b-glucosaminylamine)

Structure for HMDB0001104 (N-Acetyl-b-glucosaminylamine)

3D Structure for HMDB0001104 (N-Acetyl-b-glucosaminylamine)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions